N-(isoquinolin-5-ylmethyl)-N-methyl-2-(thiophen-3-yl)acetamide

• ChemBase编号: 358337
• 分子式: C17H16N2OS
• 平均质量: 296.38674
• 单一同位素质量: 296.09833414
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)Cc1cscc1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cc1cscc1
• InChI: InChI=1S/C17H16N2OS/c1-19(17(20)9-13-6-8-21-12-13)11-15-4-2-3-14-10-18-7-5-16(14)15/h2-8,10,12H,9,11H2,1H3
• InChIKey: IOPDCKRJPTVHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(thiophen-3-yl)acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4185402
• LogD (pH = 7.4): 2.5265038
• Log P: 2.5281231
• 摩尔折射率: 84.9929 cm^3
• 极化性: 33.76253 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.23
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4