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

• ChemBase编号: 461559
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: CCc1c(C(=O)NCc2ccc(cc2OC)OC)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C23H26N2O4S/c1-5-19-22(20(26)11-15(2)25(19)14-18-7-6-10-30-18)23(27)24-13-16-8-9-17(28-3)12-21(16)29-4/h6-12H,5,13-14H2,1-4H3,(H,24,27)
• InChIKey: ATXZVFIUHUZAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-ethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-ethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-2-ethyl-6-methyl-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.829063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6339288
• LogD (pH = 7.4): 3.633929
• Log P: 3.633929
• 摩尔折射率: 120.908 cm^3
• 极化性: 45.079422 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5