{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 464045
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1CNCc1nc2c([nH]1)c(c(cc2)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N5O3/c1-11-3-5-14-19(12(11)2)23-17(22-14)8-21-9-18-24-20(28-25-18)13-4-6-15-16(7-13)27-10-26-15/h3-7,21H,8-10H2,1-2H3,(H,22,23)
• InChIKey: WGISXQAXKLNPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.079118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1558652
• LogD (pH = 7.4): 3.7290761
• Log P: 3.7448106
• 摩尔折射率: 113.2338 cm^3
• 极化性: 40.818855 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.78
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 5