5-(8-methoxyquinolin-5-yl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 646037
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: c1(sc(C(=O)NC)cc1)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: CNC(=O)c1ccc(s1)c1ccc(c2c1cccn2)OC
• InChI: InChI=1S/C16H14N2O2S/c1-17-16(19)14-8-7-13(21-14)10-5-6-12(20-2)15-11(10)4-3-9-18-15/h3-9H,1-2H3,(H,17,19)
• InChIKey: UDRZZJCRAUBJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxyquinolin-5-yl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-(8-methoxyquinolin-5-yl)-N-methylthiophene-2-carboxamide
• 别名: 5-(8-methoxyquinolin-5-yl)-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.604351
• Log P: 2.6043584
• 摩尔折射率: 82.2278 cm^3
• 极化性: 33.774834 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.354927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6037784

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.19
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1