N-cyclohexyl-5,6-dimethyl-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 752515
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1ccccc1CN(C(=O)c1cc(C)c([nH]c1=O)C)C1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c1-15-9-7-8-10-18(15)14-24(19-11-5-4-6-12-19)22(26)20-13-16(2)17(3)23-21(20)25/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,23,25)
• InChIKey: NYYOTJBGKWQCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7271113
• LogD (pH = 7.4): 3.7270174
• Log P: 3.7271135
• 摩尔折射率: 106.5043 cm^3
• 极化性: 40.194458 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.8
• LOG S: -5.01
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4