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

• ChemBase编号: 732751
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C1CCC1)CN(Cc1cnc(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C20H23N5O2/c1-25(13-18-23-20(27-24-18)16-4-3-5-16)12-14-10-21-19(22-11-14)15-6-8-17(26-2)9-7-15/h6-11,16H,3-5,12-13H2,1-2H3
• InChIKey: QXZATKLRGMKFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4061475
• LogD (pH = 7.4): 3.497704
• Log P: 3.4990053
• 摩尔折射率: 114.3196 cm^3
• 极化性: 39.635387 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: 3.04
• LOG S: -3.45
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7