5-{[2-(dimethylamino)ethyl]carbamoyl}-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 320565
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)O)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)O)C
• InChI: InChI=1S/C19H23N3O4/c1-21(2)11-9-20-18(24)15-12-22(13-16(17(15)23)19(25)26)10-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: RJBFPQXFHCUBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)ethyl]carbamoyl}-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-{[2-(dimethylamino)ethyl]carbamoyl}-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
• 别名: 5-({[2-(dimethylamino)ethyl]amino}carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6869967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4410874
• LogD (pH = 7.4): -1.551818
• Log P: -1.441174
• 摩尔折射率: 99.1653 cm^3
• 极化性: 37.454727 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.36
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 8