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

• ChemBase编号: 845704
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(noc1CN(C(c1ncncc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3/c1-11(13-5-6-18-9-19-13)22(2)8-16-20-17(21-25-16)12-3-4-14-15(7-12)24-10-23-14/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: OFAOFCWCBFFHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.021431
• LogD (pH = 7.4): 2.3245337
• Log P: 2.3301613
• 摩尔折射率: 100.9704 cm^3
• 极化性: 34.8938 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: 8
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.63
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5