N-ethyl-N-(4-hydroxybutyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 554506
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(C(=O)N(CC)CCCCO)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OCCCCN(C(=O)c1cccc2c1[nH]c(C)cc2=O)CC
• InChI: InChI=1S/C17H22N2O3/c1-3-19(9-4-5-10-20)17(22)14-8-6-7-13-15(21)11-12(2)18-16(13)14/h6-8,11,20H,3-5,9-10H2,1-2H3,(H,18,21)
• InChIKey: PGHIUHVAUDGESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-2-methyl-4-oxo-1H-quinoline-8-carboxamide
• 别名: N-ethyl-N-(4-hydroxybutyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.709681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6940207
• LogD (pH = 7.4): 1.6938212
• Log P: 1.6940235
• 摩尔折射率: 90.2605 cm^3
• 极化性: 32.419033 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.07
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6