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

• ChemBase编号: 338288
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)O)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-19-15(22)9-20-17(24)13-10-21(11-14(16(13)23)18(25)26)8-7-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,19,22)(H,20,24)(H,25,26)
• InChIKey: YIDBVSSIDVJNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(methylcarbamoyl)methyl]carbamoyl}-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-[(methylcarbamoyl)methylcarbamoyl]-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
• 别名: 5-({[2-(methylamino)-2-oxoethyl]amino}carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.906174
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4438776
• LogD (pH = 7.4): -3.0545242
• Log P: 0.1558703
• 摩尔折射率: 93.9497 cm^3
• 极化性: 35.35605 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 7