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

• ChemBase编号: 827516
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C24H28N2O3S/c1-5-19(22-11-8-14-30-22)25-24(28)23-17(3)26(16(2)15-20(23)27)13-12-18-9-6-7-10-21(18)29-4/h6-11,14-15,19H,5,12-13H2,1-4H3,(H,25,28)
• InChIKey: OQABPXXKEMNWOY-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)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[1-(thiophen-2-yl)propyl]pyridine-3-carboxamide
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[1-(2-thienyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.312032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.496836
• LogD (pH = 7.4): 4.496836
• Log P: 4.4968367
• 摩尔折射率: 123.6186 cm^3
• 极化性: 46.158905 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.17
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6