1-(2H-1,3-benzodioxol-5-yl)-5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 795505
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)C1(ON=C(C1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1(C)ON=C(C1)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)7-16-19-17(18(4)9-12(3)21-25-18)22(20-16)13-5-6-14-15(8-13)24-10-23-14/h5-6,8,11H,7,9-10H2,1-4H3
• InChIKey: KKOMLOIIDUFMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-(3,5-dimethyl-4H-1,2-oxazol-5-yl)-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)-3-isobutyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9342952
• LogD (pH = 7.4): 3.9462085
• Log P: 3.9463625
• 摩尔折射率: 92.7409 cm^3
• 极化性: 36.177616 Å^3
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.54
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4