N-[2-(azepan-1-yl)ethyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 667702
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)C(C(=O)N(CCN2CCCCCC2)C)CCN1c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(C1=O)c1ccccc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-21(15-16-22-12-7-2-3-8-13-22)19(24)18-11-14-23(20(18)25)17-9-5-4-6-10-17/h4-6,9-10,18H,2-3,7-8,11-16H2,1H3
• InChIKey: YEJPCQXAVRQBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-N-methyl-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0768
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1941159
• LogD (pH = 7.4): 0.41369605
• Log P: 1.990693
• 摩尔折射率: 99.6016 cm^3
• 极化性: 38.582943 Å^3
• 极化表面积: 43.86 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: 3.93
• LOG S: -1.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5