2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrimidin-4-yl)morpholine

• ChemBase编号: 412039
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(onc1COC)CC1CN(c2ncncc2)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1ccncn1
• InChI: InChI=1S/C13H17N5O3/c1-19-8-11-16-13(21-17-11)6-10-7-18(4-5-20-10)12-2-3-14-9-15-12/h2-3,9-10H,4-8H2,1H3
• InChIKey: KJAKDDCVHURQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrimidin-4-yl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyrimidin-4-yl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-pyrimidin-4-ylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5645205
• LogD (pH = 7.4): 0.7394366
• Log P: 0.7422447
• 摩尔折射率: 76.542 cm^3
• 极化性: 27.963951 Å^3
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.1
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5