N-[2-chloro-5-(diethylcarbamoyl)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 391771
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)Nc2cc(C(=O)N(CC)CC)ccc2Cl)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1cc(C)[nH]c(=O)c1)Cl)CC
• InChI: InChI=1S/C18H20ClN3O3/c1-4-22(5-2)18(25)12-6-7-14(19)15(9-12)21-17(24)13-8-11(3)20-16(23)10-13/h6-10H,4-5H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: OTEIJGLWPNGXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.412794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7039428
• LogD (pH = 7.4): 1.7039057
• Log P: 1.7039434
• 摩尔折射率: 101.3147 cm^3
• 极化性: 36.537964 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: 0.69
• LOG S: -2.43
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5