N-(2-ethoxybutyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 855000
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCC(OCC)CC
• Canonical SMILES: CCOC(CNC(=O)c1cc2ccccc2n(c1=O)C)CC
• InChI: InChI=1S/C17H22N2O3/c1-4-13(22-5-2)11-18-16(20)14-10-12-8-6-7-9-15(12)19(3)17(14)21/h6-10,13H,4-5,11H2,1-3H3,(H,18,20)
• InChIKey: UNAAZGKDDLCTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxybutyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-ethoxybutyl)-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-(2-ethoxybutyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.162096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7141147
• LogD (pH = 7.4): 1.7141148
• Log P: 1.7141148
• 摩尔折射率: 85.9232 cm^3
• 极化性: 32.78383 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.79
• LOG S: -2.93
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6