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

• ChemBase编号: 532234
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(N2CCCC2)cc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C19H27N3O/c1-2-10-22-15-14-20(13-9-19(22)23)16-17-5-7-18(8-6-17)21-11-3-4-12-21/h2,5-8H,1,3-4,9-16H2
• InChIKey: OJFUGSMAXIOZEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6546412
• LogD (pH = 7.4): 1.0880079
• Log P: 2.3436143
• 摩尔折射率: 96.1636 cm^3
• 极化性: 36.451485 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -1.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5