[(dimethyl-1,2-oxazol-4-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 727672
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c(onc1C)C)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H18N4O/c1-11-14(12(2)20-17-11)10-18(3)9-13-8-16-15-6-4-5-7-19(13)15/h4-8H,9-10H2,1-3H3
• InChIKey: OCTBWAJUIRZIEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64730406
• LogD (pH = 7.4): 0.86299616
• Log P: 1.0408974
• 摩尔折射率: 80.1524 cm^3
• 极化性: 29.431166 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: 1.23
• LOG S: -1.34
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 4