N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-butyl-1-cyclohexyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 746396
• 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)NCCCC)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1nc2c([nH]1)cccc2)C)C1CCCCC1
• InChI: InChI=1S/C26H33N5O3/c1-3-4-14-27-25(33)19-15-31(18-10-6-5-7-11-18)16-20(24(19)32)26(34)30(2)17-23-28-21-12-8-9-13-22(21)29-23/h8-9,12-13,15-16,18H,3-7,10-11,14,17H2,1-2H3,(H,27,33)(H,28,29)
• InChIKey: HDCNKXBZSOJINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9710627
• LogD (pH = 7.4): 3.0936303
• Log P: 3.095496
• 摩尔折射率: 131.1321 cm^3
• 极化性: 51.316242 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 2.25
• LOG S: -7.47
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6