5-acetyl-N-[2-(azepan-1-yl)-2-phenylethyl]thiophene-3-carboxamide

• ChemBase编号: 332819
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H26N2O2S/c1-16(24)20-13-18(15-26-20)21(25)22-14-19(17-9-5-4-6-10-17)23-11-7-2-3-8-12-23/h4-6,9-10,13,15,19H,2-3,7-8,11-12,14H2,1H3,(H,22,25)
• InChIKey: GALWPPPIARYADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(azepan-1-yl)-2-phenylethyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(azepan-1-yl)-2-phenylethyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-azepan-1-yl-2-phenylethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.132252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2660322
• LogD (pH = 7.4): 3.012323
• Log P: 3.6159105
• 摩尔折射率: 106.3707 cm^3
• 极化性: 40.69496 Å^3
• 极化表面积: 49.41 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: 3.04
• LOG S: -4.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6