5-chloro-4,6-dimethyl-2-oxo-N-[(1-phenylcyclohexyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 641907
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c1-14-17(20(26)24-15(2)18(14)22)19(25)23-13-21(11-7-4-8-12-21)16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: XRXBRUOEUJSQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-[(1-phenylcyclohexyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-[(1-phenylcyclohexyl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-2-oxo-N-[(1-phenylcyclohexyl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.600931
• LogD (pH = 7.4): 3.5989108
• Log P: 3.600957
• 摩尔折射率: 105.8939 cm^3
• 极化性: 40.257954 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.12
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4