N,1-dibenzyl-N-(2-hydroxyethyl)-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 849918
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: n1(c2c(C(=O)N(Cc3ccccc3)CCO)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-20(2)28(35)31-24-16-25(29(36)32(14-15-34)18-22-10-6-4-7-11-22)27-26(17-24)30-21(3)33(27)19-23-12-8-5-9-13-23/h4-13,16-17,20,34H,14-15,18-19H2,1-3H3,(H,31,35)
• InChIKey: DWJVIEAWRDNQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dibenzyl-N-(2-hydroxyethyl)-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N,3-dibenzyl-N-(2-hydroxyethyl)-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• 别名: N,1-dibenzyl-N-(2-hydroxyethyl)-5-(isobutyrylamino)-2-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.316219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9315798
• LogD (pH = 7.4): 4.140787
• Log P: 4.144314
• 摩尔折射率: 142.7596 cm^3
• 极化性: 54.908367 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.15
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8