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

• ChemBase编号: 668121
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C23H26N2O3S/c1-5-19-22(23(27)24(3)15-18-10-8-12-29-18)20(26)13-16(2)25(19)14-17-9-6-7-11-21(17)28-4/h6-13H,5,14-15H2,1-4H3
• InChIKey: JBUNGOUBGHDCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.015276
• LogD (pH = 7.4): 4.0152764
• Log P: 4.0152764
• 摩尔折射率: 119.3415 cm^3
• 极化性: 44.391556 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.22
• LOG S: -4.41
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5