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

• ChemBase编号: 367669
• 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)CCc1c(OC)cccc1)C)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C23H26N2O3S/c1-15-14-19(26)22(23(27)24-16(2)21-10-7-13-29-21)17(3)25(15)12-11-18-8-5-6-9-20(18)28-4/h5-10,13-14,16H,11-12H2,1-4H3,(H,24,27)
• InChIKey: FMGKXDGLCATQKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.974314
• LogD (pH = 7.4): 3.9743137
• Log P: 3.9743142
• 摩尔折射率: 119.0946 cm^3
• 极化性: 44.318638 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.97
• LOG S: -6.01
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6