N-cyclohexyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 343140
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NC1CCCCC1
• Canonical SMILES: COCc1c(C(=O)NC2CCCCC2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H32N2O3/c1-18-16-22(27)23(24(28)25-20-13-7-4-8-14-20)21(17-29-2)26(18)15-9-12-19-10-5-3-6-11-19/h3,5-6,10-11,16,20H,4,7-9,12-15,17H2,1-2H3,(H,25,28)
• InChIKey: WXILJRPPUVIPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.343969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.918111
• LogD (pH = 7.4): 3.9181116
• Log P: 3.9181116
• 摩尔折射率: 118.6202 cm^3
• 极化性: 44.569134 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.7
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7