1-benzyl-N-(2,2-dimethyloxan-4-yl)-5-methanesulfonamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 704048
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: n1(c2c(C(=O)NC3CC(OCC3)(C)C)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H30N4O4S/c1-16-25-21-13-19(27-33(4,30)31)12-20(22(21)28(16)15-17-8-6-5-7-9-17)23(29)26-18-10-11-32-24(2,3)14-18/h5-9,12-13,18,27H,10-11,14-15H2,1-4H3,(H,26,29)
• InChIKey: UEARQTXAFWCMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-(2,2-dimethyloxan-4-yl)-5-methanesulfonamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N-(2,2-dimethyloxan-4-yl)-6-methanesulfonamido-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methyl-5-[(methylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.207049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8832853
• LogD (pH = 7.4): 1.3557011
• Log P: 1.4365113
• 摩尔折射率: 127.1093 cm^3
• 极化性: 50.59888 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.84
• LOG S: -6.23
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5