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

• ChemBase编号: 624078
• 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)Cc1ccc(cc1)OC)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCc1c(C(=O)NCc2ccncc2)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C23H25N3O3/c1-4-20-22(23(28)25-14-17-9-11-24-12-10-17)21(27)13-16(2)26(20)15-18-5-7-19(29-3)8-6-18/h5-13H,4,14-15H2,1-3H3,(H,25,28)
• InChIKey: UDKPGEMBQMBDLX-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-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.785182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5513623
• LogD (pH = 7.4): 2.6594255
• Log P: 2.6610465
• 摩尔折射率: 115.398 cm^3
• 极化性: 42.99633 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: -4.23
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5