1-benzyl-5-acetamido-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 355252
• 分子式: C23H24N6O3
• 平均质量: 432.47506
• 单一同位素质量: 432.19098866
• SMILES: n1(c2c(C(=O)N(Cc3nonc3C)C)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1nonc1C)C)Cc1ccccc1)C
• InChI: InChI=1S/C23H24N6O3/c1-14-21(27-32-26-14)13-28(4)23(31)19-10-18(25-16(3)30)11-20-22(19)29(15(2)24-20)12-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,25,30)
• InChIKey: QQNSDOJSHVWJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-acetamido-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-acetamido-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-benzyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1772261
• LogD (pH = 7.4): 1.3889982
• Log P: 1.3925811
• 摩尔折射率: 121.7058 cm^3
• 极化性: 45.639286 Å^3
• 极化表面积: 106.15 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: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.24
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6