{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 556454
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(nc(c(o1)C)CN(Cc1nnc(o1)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1nnc(o1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-9-13(6-22(3)7-16-21-20-10(2)26-16)19-17(25-9)11-4-14-15(5-12(11)18)24-8-23-14/h4-5H,6-8H2,1-3H3
• InChIKey: WPDBUZFRSFMZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0474
• LogD (pH = 7.4): 1.2876484
• Log P: 1.2917596
• 摩尔折射率: 104.9168 cm^3
• 极化性: 36.31744 Å^3
• 极化表面积: 86.65 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: 0.44
• LOG S: -1.78
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 5