N-(4-butanamido-3-methoxyphenyl)-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 820042
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CCC)cc2)OC)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C17H18ClN3O4/c1-3-4-15(22)21-13-6-5-11(8-14(13)25-2)20-17(24)12-7-10(18)9-19-16(12)23/h5-9H,3-4H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: RSMIVIAFMSQCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-5-chloro-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.734092
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7721245
• LogD (pH = 7.4): 1.7703685
• Log P: 1.7721469
• 摩尔折射率: 97.6672 cm^3
• 极化性: 35.57013 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 6