{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 712178
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(no1)c1cc2c(OCO2)cc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N5O3/c1-13-15(25-8-4-3-5-18(25)21-13)10-24(2)11-19-22-20(23-28-19)14-6-7-16-17(9-14)27-12-26-16/h3-9H,10-12H2,1-2H3
• InChIKey: LSDLPPBURVLPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4143578
• LogD (pH = 7.4): 2.635463
• Log P: 2.7049267
• 摩尔折射率: 114.6818 cm^3
• 极化性: 39.551773 Å^3
• 极化表面积: 77.92 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: 8
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.99
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5