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

• ChemBase编号: 834255
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H27N5O3/c1-17(24-29-21-12-6-7-13-22(21)30-24)28-26(34)20-16-31(15-19(23(20)32)25(33)27-2)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15-17H,8,11,14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: SEXPOKMXJAOWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.38711
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6655645
• LogD (pH = 7.4): 2.7734952
• Log P: 2.7751176
• 摩尔折射率: 129.8101 cm^3
• 极化性: 50.514874 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: 1.5
• LOG S: -7.7
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 8