N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 672157
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OCC)C)C1N(C)CCCCC1
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CCCCCN1C)C)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-4-23-17-10-9-15(19)12-14(17)13-21(3)18(22)16-8-6-5-7-11-20(16)2/h9-10,12,16H,4-8,11,13H2,1-3H3
• InChIKey: HQDAQUWIFUAOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethylazepane-2-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67491114
• LogD (pH = 7.4): 2.448709
• Log P: 3.343108
• 摩尔折射率: 94.8058 cm^3
• 极化性: 36.963238 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.46
• LOG S: -4.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5