N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 335948
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1sccc1C
• InChI: InChI=1S/C19H20N2O3S/c1-13-7-10-25-17(13)12-21(8-9-22)19(24)15-11-18(23)20(2)16-6-4-3-5-14(15)16/h3-7,10-11,22H,8-9,12H2,1-2H3
• InChIKey: DDGDJSFRVJUFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxoquinoline-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0533786
• LogD (pH = 7.4): 2.053379
• Log P: 2.053379
• 摩尔折射率: 98.8459 cm^3
• 极化性: 37.19642 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5