1-methyl-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 492219
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cc2ccccc2n(c1=O)C)Cc1cscc1
• InChI: InChI=1S/C18H18N2O2S/c1-12(9-13-7-8-23-11-13)19-17(21)15-10-14-5-3-4-6-16(14)20(2)18(15)22/h3-8,10-12H,9H2,1-2H3,(H,19,21)
• InChIKey: GNSWTAKUUJCSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]quinoline-3-carboxamide
• 别名: 1-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.972125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6753361
• LogD (pH = 7.4): 2.6753361
• Log P: 2.6753364
• 摩尔折射率: 92.0805 cm^3
• 极化性: 34.809105 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.46
• LOG S: -3.68
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4