N-cyclopropyl-5-(quinolin-8-yl)thiophene-2-carboxamide

• ChemBase编号: 457665
• 分子式: C17H14N2OS
• 平均质量: 294.37086
• 单一同位素质量: 294.08268408
• SMILES: c1(sc(C(=O)NC2CC2)cc1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(c1ccc(s1)c1cccc2c1nccc2)NC1CC1
• InChI: InChI=1S/C17H14N2OS/c20-17(19-12-6-7-12)15-9-8-14(21-15)13-5-1-3-11-4-2-10-18-16(11)13/h1-5,8-10,12H,6-7H2,(H,19,20)
• InChIKey: UNBMVVXUTBUUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(quinolin-8-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(quinolin-8-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-quinolin-8-ylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.220376
• LogD (pH = 7.4): 3.2275023
• Log P: 3.2275941
• 摩尔折射率: 82.9758 cm^3
• 极化性: 34.238476 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.94
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3