N3-tert-butyl-1-cyclohexyl-N5-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 533469
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C27H35N5O3/c1-17-9-8-12-21-23(17)30-22(29-21)13-14-28-25(34)19-15-32(18-10-6-5-7-11-18)16-20(24(19)33)26(35)31-27(2,3)4/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H,28,34)(H,29,30)(H,31,35)
• InChIKey: VVOQIURPPUGTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-N5-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-N5-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-N'-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.187386
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8175545
• LogD (pH = 7.4): 3.3379376
• Log P: 3.3523147
• 摩尔折射率: 135.908 cm^3
• 极化性: 53.080738 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 2.38
• LOG S: -8.75
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7