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

• ChemBase编号: 625201
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C24H27N3O3/c1-4-21-23(24(29)26-14-12-19-7-5-6-13-25-19)22(28)15-17(2)27(21)16-18-8-10-20(30-3)11-9-18/h5-11,13,15H,4,12,14,16H2,1-3H3,(H,26,29)
• InChIKey: RHDSMZFGPXLZEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.935534
• LogD (pH = 7.4): 2.9789462
• Log P: 2.979531
• 摩尔折射率: 119.5752 cm^3
• 极化性: 44.84089 Å^3
• 极化表面积: 71.53 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: 1.65
• LOG S: -5.04
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6