Geometry & MOs

Info

ID:	419518
PubChem CID:	135108338
Reduced:	O2N3C18H23 (1)
Stoich.:	A2B3C18D23 (1)
Weight, g/mol:	312.195011
ΔH_f, kcal/mol:	-48.51
Dipole, Da:	6.65
IP(EA), eV:	-8.56(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-methylpyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=CNC(=C(C1=O)C)CN2C[C@H]([C@@H](C2)O)CC3=CC=NC=C3

DOS

IR

Vibrations