6-methyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 665243
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CC(CN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)Cc1cscc1)C
• InChI: InChI=1S/C20H22N2O2S/c1-13(2)10-22(11-15-6-7-25-12-15)20(24)17-9-19(23)21-18-5-4-14(3)8-16(17)18/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)
• InChIKey: HHQFGMQOEBENDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1H-quinoline-4-carboxamide
• 别名: N-isobutyl-6-methyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.991278
• LogD (pH = 7.4): 3.9912784
• Log P: 3.9912786
• 摩尔折射率: 103.3978 cm^3
• 极化性: 38.406055 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.82
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5