1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 404077
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(Cc2cc(c(cc2)OC)CC=C)CCC(=O)NCC1C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H24N2O2/c1-4-5-15-10-14(6-7-16(15)21-3)12-19-9-8-17(20)18-11-13(19)2/h4,6-7,10,13H,1,5,8-9,11-12H2,2-3H3,(H,18,20)
• InChIKey: HJFREICFHZQFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-(3-allyl-4-methoxybenzyl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4378987
• LogD (pH = 7.4): 1.3358458
• Log P: 2.2323217
• Molar Refractivity: 85.3039 cm^3
• Polarizability: 33.02282 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.61
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5