N-(3-hydroxypropyl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 440030
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc2ccccc2n(c1=O)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-22-18-6-3-2-5-16(18)13-17(19(22)25)20(26)23(11-4-12-24)14-15-7-9-21-10-8-15/h2-3,5-10,13,24H,4,11-12,14H2,1H3
• InChIKey: HCCFRTPWRJOGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45591846
• LogD (pH = 7.4): 0.5638999
• Log P: 0.56551945
• 摩尔折射率: 99.6984 cm^3
• 极化性: 37.720272 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6