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

• ChemBase编号: 343525
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(c(=O)cc(n1CCc1cc(c(cc1)OC)OC)C)C(=O)NCC(C)C)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)cc(=O)c(c1C1CC1)C(=O)NCC(C)C
• InChI: InChI=1S/C24H32N2O4/c1-15(2)14-25-24(28)22-19(27)12-16(3)26(23(22)18-7-8-18)11-10-17-6-9-20(29-4)21(13-17)30-5/h6,9,12-13,15,18H,7-8,10-11,14H2,1-5H3,(H,25,28)
• InChIKey: NRSWZRHCGNSKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.430785
• LogD (pH = 7.4): 3.430786
• Log P: 3.430786
• 摩尔折射率: 120.5741 cm^3
• 极化性: 45.230114 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: 2.39
• LOG S: -4.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6