N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)azepane-2-carboxamide

• ChemBase编号: 680674
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)C1N(C)CCCCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCCCN1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O2/c1-4-12-21(15-16-9-8-10-17(14-16)23-3)19(22)18-11-6-5-7-13-20(18)2/h4,8-10,14,18H,1,5-7,11-13,15H2,2-3H3
• InChIKey: SEYCZHZPTXOQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)azepane-2-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-methyl-N-(prop-2-en-1-yl)azepane-2-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-1-methylazepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34908277
• LogD (pH = 7.4): 2.1171215
• Log P: 3.1135051
• 摩尔折射率: 94.4151 cm^3
• 极化性: 36.714027 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6