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

• ChemBase编号: 464209
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: n12c(cnc1cccc2)CN(Cc1nc(no1)Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H18ClN5O/c1-24(12-15-11-21-18-8-4-5-9-25(15)18)13-19-22-17(23-26-19)10-14-6-2-3-7-16(14)20/h2-9,11H,10,12-13H2,1H3
• InChIKey: JSAQSMMHNXFTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4012423
• LogD (pH = 7.4): 3.3071969
• Log P: 3.3440661
• 摩尔折射率: 103.0634 cm^3
• 极化性: 38.263657 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.0
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 6