methyl 4-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 481151
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(noc1CN(Cc1n2c(nc1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H19N5O3/c1-24(12-16-11-21-17-5-3-4-10-25(16)17)13-18-22-19(23-28-18)14-6-8-15(9-7-14)20(26)27-2/h3-11H,12-13H2,1-2H3
• InChIKey: PTWHYZUFJHLDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-(5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7564912
• LogD (pH = 7.4): 2.8145304
• Log P: 2.8725696
• 摩尔折射率: 116.3487 cm^3
• 极化性: 39.742184 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.76
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6