N-(isoquinolin-5-ylmethyl)-N,3-dimethylthiophene-2-carboxamide

• ChemBase编号: 759059
• 分子式: C17H16N2OS
• 平均质量: 296.38674
• 单一同位素质量: 296.09833414
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(ccs1)C
• Canonical SMILES: CN(C(=O)c1sccc1C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C17H16N2OS/c1-12-7-9-21-16(12)17(20)19(2)11-14-5-3-4-13-10-18-8-6-15(13)14/h3-10H,11H2,1-2H3
• InChIKey: VDRRLHJTVSPATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,3-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.084261
• LogD (pH = 7.4): 3.1921997
• Log P: 3.1938186
• 摩尔折射率: 85.7668 cm^3
• 极化性: 33.474915 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.73
• LOG S: -3.69
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3