N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 817153
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(C(=O)N(CCN2CCCCCC2)C(C)C)sc(cc1)C1NCCC1
• Canonical SMILES: CC(N(C(=O)c1ccc(s1)C1CCCN1)CCN1CCCCCC1)C
• InChI: InChI=1S/C20H33N3OS/c1-16(2)23(15-14-22-12-5-3-4-6-13-22)20(24)19-10-9-18(25-19)17-8-7-11-21-17/h9-10,16-17,21H,3-8,11-15H2,1-2H3
• InChIKey: WYVHKQVPRAKCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5351145
• LogD (pH = 7.4): 0.3695831
• Log P: 3.4274347
• 摩尔折射率: 105.9925 cm^3
• 极化性: 41.044773 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.41
• LOG S: -4.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6