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

• ChemBase编号: 665677
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H25N3O3/c1-16-14-20(27)22(23(28)25-15-19-9-6-7-12-24-19)17(2)26(16)13-11-18-8-4-5-10-21(18)29-3/h4-10,12,14H,11,13,15H2,1-3H3,(H,25,28)
• InChIKey: OWRNUVZSDUYEJO-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-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.348172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4906874
• LogD (pH = 7.4): 2.5084255
• Log P: 2.5086572
• 摩尔折射率: 115.1068 cm^3
• 极化性: 42.924286 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.41
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6