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

• ChemBase编号: 840403
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N5O3/c1-13-4-6-15-16(9-13)24-22(23-15)17-3-2-8-27(17)11-20-25-21(26-30-20)14-5-7-18-19(10-14)29-12-28-18/h4-7,9-10,17H,2-3,8,11-12H2,1H3,(H,23,24)
• InChIKey: JMJMLCAQTXXIFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4405248
• LogD (pH = 7.4): 4.1779084
• Log P: 4.2027445
• 摩尔折射率: 120.8994 cm^3
• 极化性: 43.84986 Å^3
• 极化表面积: 89.3 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: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.22
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 4