6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 387457
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1nonc1C)CCc1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)NCc1nonc1C
• InChI: InChI=1S/C25H25N5O3/c1-17-14-23(31)24(25(32)27-15-21-18(2)28-33-29-21)22(9-8-19-6-4-3-5-7-19)30(17)16-20-10-12-26-13-11-20/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,27,32)
• InChIKey: GIJXYOOXAWNWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.979904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1765862
• LogD (pH = 7.4): 2.1984885
• Log P: 2.1987777
• 摩尔折射率: 128.0707 cm^3
• 极化性: 46.884872 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.83
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 8