N-cyclopropyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 780009
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC2CC2)c(=O)cc(n1Cc1ccccn1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-6-10-20(11-7-16)30-15-21-23(24(29)26-18-8-9-18)22(28)13-17(2)27(21)14-19-5-3-4-12-25-19/h3-7,10-13,18H,8-9,14-15H2,1-2H3,(H,26,29)
• InChIKey: FJMDQOVLFMVQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.902054
• LogD (pH = 7.4): 2.9191983
• Log P: 2.9194217
• 摩尔折射率: 117.332 cm^3
• 极化性: 44.03734 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: 1.14
• LOG S: -5.53
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7