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

• ChemBase编号: 397571
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1oc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H19N3O3S/c1-12-5-8-16(23-12)17-18-14-11-13(6-7-15(14)19(17)2)24(21,22)20-9-3-4-10-20/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: JLRQPPPEBJPPMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2266033
• LogD (pH = 7.4): 2.2269344
• Log P: 2.2269387
• 摩尔折射率: 101.9997 cm^3
• 极化性: 37.227814 Å^3
• 极化表面积: 68.34 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: 2.71
• LOG S: -4.61
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2