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

• ChemBase编号: 342808
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC3CC(OCC3)(C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H30N4O4S/c1-5-28-16(2)25-21-14-18(27-33(30,31)19-9-7-6-8-10-19)13-20(22(21)28)23(29)26-17-11-12-32-24(3,4)15-17/h6-10,13-14,17,27H,5,11-12,15H2,1-4H3,(H,26,29)
• InChIKey: GJXIRWUILOOVJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5775123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6181391
• LogD (pH = 7.4): 1.9685369
• Log P: 2.0481248
• 摩尔折射率: 127.3943 cm^3
• 极化性: 50.560616 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: 3.23
• LOG S: -5.5
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 4