2-[2-(methylsulfanyl)ethyl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 523120
• 分子式: C16H25N3O2S2
• 平均质量: 355.5186
• 单一同位素质量: 355.13881906
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCSC)NC(C)C
• Canonical SMILES: CSCCc1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C16H25N3O2S2/c1-11(2)18-23(20,21)13-6-7-15-14(10-13)17-16(8-9-22-5)19(15)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
• InChIKey: YIFHWTNLMVGENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylsulfanyl)ethyl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: N,1-diisopropyl-2-[2-(methylsulfanyl)ethyl]-1,3-benzodiazole-5-sulfonamide
• 别名: N,1-diisopropyl-2-[2-(methylthio)ethyl]-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.857816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0039577
• LogD (pH = 7.4): 3.0390348
• Log P: 3.040861
• 摩尔折射率: 96.7765 cm^3
• 极化性: 39.39245 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.84
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6