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

• ChemBase编号: 329625
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: c1(c(c(=O)cc(n1CCc1cc(c(cc1)OC)OC)C)C(=O)NCCC1=CCCCC1)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)cc(=O)c(c1C1CC1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C28H36N2O4/c1-19-17-23(31)26(28(32)29-15-13-20-7-5-4-6-8-20)27(22-10-11-22)30(19)16-14-21-9-12-24(33-2)25(18-21)34-3/h7,9,12,17-18,22H,4-6,8,10-11,13-16H2,1-3H3,(H,29,32)
• InChIKey: RCWRQYBOKWDRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-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: 15.242766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.261801
• LogD (pH = 7.4): 4.2618012
• Log P: 4.2618012
• 摩尔折射率: 138.1029 cm^3
• 极化性: 51.62458 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.54
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8