5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 627138
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18N2O2S/c1-12(22)18-9-15(11-24-18)19(23)21(16-3-4-16)10-13-2-5-17-14(8-13)6-7-20-17/h2,5-9,11,16,20H,3-4,10H2,1H3
• InChIKey: WSVVCCMOQCEZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.753479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0305667
• LogD (pH = 7.4): 3.0305667
• Log P: 3.0305667
• 摩尔折射率: 95.1328 cm^3
• 极化性: 37.000717 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5