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

• ChemBase编号: 376387
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H33N5O3/c1-16(23-28-20-12-8-9-13-21(20)29-23)27-24(33)18-14-31(17-10-6-5-7-11-17)15-19(22(18)32)25(34)30-26(2,3)4/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,27,33)(H,28,29)(H,30,34)
• InChIKey: NROHLWAAICQUIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.39157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0610917
• LogD (pH = 7.4): 3.1690228
• Log P: 3.1706448
• 摩尔折射率: 130.6613 cm^3
• 极化性: 51.316067 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -8.11
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6