N-(3-hydroxypropyl)-2-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 627886
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(C(=O)N(Cc3ccncc3)CCCO)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OCCCN(C(=O)c1cccc2c1[nH]c(C)cc2=O)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-14-12-18(25)16-4-2-5-17(19(16)22-14)20(26)23(10-3-11-24)13-15-6-8-21-9-7-15/h2,4-9,12,24H,3,10-11,13H2,1H3,(H,22,25)
• InChIKey: WGVKLIXHCKTEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-8-carboxamide
• 别名: N-(3-hydroxypropyl)-2-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.709026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2170501
• LogD (pH = 7.4): 1.3248315
• Log P: 1.3266535
• 摩尔折射率: 103.323 cm^3
• 极化性: 37.42666 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 2.57
• LOG S: -2.66
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6