2-(2,2-dimethyloxan-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 346201
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)C1CC(OCC1)(C)C)N1CCCC1
• Canonical SMILES: Cn1c(nc2c1ccc(c2)S(=O)(=O)N1CCCC1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-19(2)13-14(8-11-25-19)18-20-16-12-15(6-7-17(16)21(18)3)26(23,24)22-9-4-5-10-22/h6-7,12,14H,4-5,8-11,13H2,1-3H3
• InChIKey: GSFIJWZUJYTBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.151928
• LogD (pH = 7.4): 2.1831682
• Log P: 2.1835825
• 摩尔折射率: 101.6059 cm^3
• 极化性: 41.094334 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -5.07
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2