N-(cyclohexylmethyl)-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 671624
• 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)Cc1c(OC)cccc1)CC)C(=O)NCC1CCCCC1
• Canonical SMILES: CCc1c(C(=O)NCC2CCCCC2)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C24H32N2O3/c1-4-20-23(24(28)25-15-18-10-6-5-7-11-18)21(27)14-17(2)26(20)16-19-12-8-9-13-22(19)29-3/h8-9,12-14,18H,4-7,10-11,15-16H2,1-3H3,(H,25,28)
• InChIKey: KUXOVRVNFNQWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.416117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2685285
• LogD (pH = 7.4): 4.268529
• Log P: 4.268529
• 摩尔折射率: 118.6873 cm^3
• 极化性: 44.62607 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.06
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5