6,7-dimethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 696289
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2nc3c([nH]2)c(c(cc3)C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-13-5-6-16-19(14(13)2)24-18(23-16)12-27-11-3-4-17(27)21-25-20(26-28-21)15-7-9-22-10-8-15/h5-10,17H,3-4,11-12H2,1-2H3,(H,23,24)
• InChIKey: KHJZWJOIJXTCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.073785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9157915
• LogD (pH = 7.4): 3.750121
• Log P: 3.7816856
• 摩尔折射率: 118.0168 cm^3
• 极化性: 42.267605 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4