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

• ChemBase编号: 390330
• 分子式: C22H24N6O4S
• 平均质量: 468.52876
• 单一同位素质量: 468.15797428
• SMILES: n1(c2c(C(=O)N(Cc3nonc3C)C)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)Cc1nonc1C
• InChI: InChI=1S/C22H24N6O4S/c1-14-20(25-32-24-14)13-27(3)22(29)18-10-17(26-33(4,30)31)11-19-21(18)28(15(2)23-19)12-16-8-6-5-7-9-16/h5-11,26H,12-13H2,1-4H3
• InChIKey: UZZOPSNUZVWVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-methanesulfonamido-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-methanesulfonamido-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(methylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.202245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.013214552
• LogD (pH = 7.4): 0.44765595
• Log P: 0.52800995
• 摩尔折射率: 123.526 cm^3
• 极化性: 47.93178 Å^3
• 极化表面积: 123.22 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: 8
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.86
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 6