2-(2,2-dimethyloxan-4-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 409272
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)C1CC(OCC1)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H31N3O3S/c1-13(2)22-27(24,25)16-7-8-18-17(11-16)21-19(23(18)14(3)4)15-9-10-26-20(5,6)12-15/h7-8,11,13-15,22H,9-10,12H2,1-6H3
• InChIKey: BWIITUGLMNNUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-N,1-diisopropyl-1,3-benzodiazole-5-sulfonamide
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N,1-diisopropyl-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.85772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0716221
• LogD (pH = 7.4): 3.0991535
• Log P: 3.1008751
• 摩尔折射率: 107.503 cm^3
• 极化性: 43.662067 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.81
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4