(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 827252
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H17N5O/c1-12-16(22-8-4-3-5-17(22)18-12)11-21(2)10-13-6-7-14-15(9-13)20-23-19-14/h3-9H,10-11H2,1-2H3
• InChIKey: UHOAXWBIEMIKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6559824
• LogD (pH = 7.4): 1.2386602
• Log P: 1.8268133
• 摩尔折射率: 89.6375 cm^3
• 极化性: 34.33613 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.03
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4