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

• ChemBase编号: 404077
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-(3-allyl-4-methoxybenzyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.318819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4378987
• LogD (pH = 7.4): 1.3358458
• Log P: 2.2323217
• 摩尔折射率: 85.3039 cm^3
• 极化性: 33.02282 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5