ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 596506
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1C)CN(Cc1cnc(nc1)c1ccc(cc1)OC)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O2/c1-4-23(12-17-21-13(2)25-22-17)11-14-9-19-18(20-10-14)15-5-7-16(24-3)8-6-15/h5-10H,4,11-12H2,1-3H3
• InChIKey: CBTJMHWGCGMIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.558694
• LogD (pH = 7.4): 2.7110205
• Log P: 2.7133532
• 摩尔折射率: 107.068 cm^3
• 极化性: 36.68177 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.92
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7