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

• ChemBase编号: 822951
• 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)Cc1c(OC)cccc1)CC)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H27N3O3/c1-4-20-23(24(29)26-14-12-19-10-7-8-13-25-19)21(28)15-17(2)27(20)16-18-9-5-6-11-22(18)30-3/h5-11,13,15H,4,12,14,16H2,1-3H3,(H,26,29)
• InChIKey: UOWZCEPHBLNDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092825
• 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: 44.841133 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: -4.71
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6