5-chloro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 741922
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C15H16ClN3O3/c1-10-4-2-5-13(20)19(10)7-3-6-17-14(21)11-8-12(16)15(22)18-9-11/h2,4-5,8-9H,3,6-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: SFHKVRSBTGVRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13958968
• LogD (pH = 7.4): -0.14499132
• Log P: -0.13951965
• 摩尔折射率: 87.2122 cm^3
• 极化性: 31.47423 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.09
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5