5-acetyl-N-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 481136
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(C(=O)C)c([nH]c1=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-4-8-22(11-14-6-5-7-15(20)9-14)19(25)17-10-16(13(3)23)12(2)21-18(17)24/h5-7,9-10H,4,8,11H2,1-3H3,(H,21,24)
• InChIKey: FKXGIMUBGPDREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-N-propyl-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-N-(3-chlorobenzyl)-6-methyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.188855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4191067
• LogD (pH = 7.4): 2.4184897
• Log P: 2.4191148
• 摩尔折射率: 99.7946 cm^3
• 极化性: 37.42589 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 6