3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 717990
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N1CCCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3S/c1-21-17-7-6-15(27(25,26)23-12-4-5-13-23)14-16(17)20-18(21)8-9-19(24)22-10-2-3-11-22/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: GVXFMAWGBPLXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-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): 0.92866486
• LogD (pH = 7.4): 0.93639535
• Log P: 0.9364949
• 摩尔折射率: 103.8481 cm^3
• 极化性: 41.697342 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 1.82
• LOG S: -4.01
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4