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

• ChemBase编号: 822183
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1COC)CN(Cc1ccc(Oc2ncccn2)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(cc1)Oc1ncccn1)CC
• InChI: InChI=1S/C18H21N5O3/c1-3-23(12-17-21-16(13-24-2)22-26-17)11-14-5-7-15(8-6-14)25-18-19-9-4-10-20-18/h4-10H,3,11-13H2,1-2H3
• InChIKey: DUIODCWQALYCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3186977
• LogD (pH = 7.4): 2.3075118
• Log P: 2.3589814
• 摩尔折射率: 97.8339 cm^3
• 极化性: 36.860416 Å^3
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.68
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 9