{imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 517753
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n12c(cnc1cccc2)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H20N4O/c1-20(11-13-10-18-17-8-4-5-9-21(13)17)12-15-14-6-2-3-7-16(14)22-19-15/h4-5,8-10H,2-3,6-7,11-12H2,1H3
• InChIKey: GEYWSTVIPUVORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9571231
• LogD (pH = 7.4): 1.9545033
• Log P: 2.0077856
• 摩尔折射率: 87.4027 cm^3
• 极化性: 32.38688 Å^3
• 极化表面积: 46.57 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: 1.9
• LOG S: -2.08
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 4