N3-methyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 766878
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C27H29N5O3/c1-17-11-12-22-23(14-17)31-25(30-22)18(2)29-27(35)21-16-32(15-20(24(21)33)26(34)28-3)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,18H,7,10,13H2,1-3H3,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: UPPLPEQACPOJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-methyl-N'-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.646992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0442595
• LogD (pH = 7.4): 3.284288
• Log P: 3.288539
• 摩尔折射率: 134.8513 cm^3
• 极化性: 52.277733 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 2.0
• LOG S: -8.27
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 8