N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 689026
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COCC(N(C(=O)c1cc(=O)[nH]c2c1cccc2)C)c1ccccn1
• InChI: InChI=1S/C19H19N3O3/c1-22(17(12-25-2)16-9-5-6-10-20-16)19(24)14-11-18(23)21-15-8-4-3-7-13(14)15/h3-11,17H,12H2,1-2H3,(H,21,23)
• InChIKey: WMSWVIYHQCPOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4695462
• LogD (pH = 7.4): 1.4817342
• Log P: 1.4818925
• 摩尔折射率: 95.6163 cm^3
• 极化性: 35.948547 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.87
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5