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

• ChemBase编号: 701078
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C24H27N3O3/c1-17-6-4-5-7-20(17)15-21-23(24(29)26-12-13-30-3)22(28)14-18(2)27(21)16-19-8-10-25-11-9-19/h4-11,14H,12-13,15-16H2,1-3H3,(H,26,29)
• InChIKey: JFUXKLCQGGJQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-6-methyl-2-(2-methylbenzyl)-4-oxo-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.132337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.672303
• LogD (pH = 7.4): 2.6942062
• Log P: 2.6944945
• 摩尔折射率: 120.5019 cm^3
• 极化性: 44.779316 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: 1.18
• LOG S: -3.3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7