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

• ChemBase编号: 694779
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: c1(c(c(=O)cc(n1CCc1cc(c(cc1)OC)OC)C)C(=O)NCC1CCCCC1)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)cc(=O)c(c1C1CC1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C27H36N2O4/c1-18-15-22(30)25(27(31)28-17-20-7-5-4-6-8-20)26(21-10-11-21)29(18)14-13-19-9-12-23(32-2)24(16-19)33-3/h9,12,15-16,20-21H,4-8,10-11,13-14,17H2,1-3H3,(H,28,31)
• InChIKey: SLMZSSDJBLZQAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.231816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.300765
• LogD (pH = 7.4): 4.300766
• Log P: 4.300766
• 摩尔折射率: 132.5749 cm^3
• 极化性: 50.024998 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7