N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 638201
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(=O)[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C20H21N3O2/c1-13-8-9-21-15(10-13)11-14(2)23(3)20(25)17-12-19(24)22-18-7-5-4-6-16(17)18/h4-10,12,14H,11H2,1-3H3,(H,22,24)
• InChIKey: KNNQCXFHVQVLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2866604
• LogD (pH = 7.4): 2.480722
• Log P: 2.4839208
• 摩尔折射率: 98.9869 cm^3
• 极化性: 37.017155 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.78
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4