1-(2H-1,3-benzodioxol-5-yl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 361691
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2c(c(on2)C)COC)n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1c1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C19H22N4O4/c1-11(2)7-17-20-19(18-14(9-24-4)12(3)27-22-18)23(21-17)13-5-6-15-16(8-13)26-10-25-15/h5-6,8,11H,7,9-10H2,1-4H3
• InChIKey: XORDGBKRSXNWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-3-isobutyl-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-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): 3.7712047
• LogD (pH = 7.4): 3.7712061
• Log P: 3.7712061
• 摩尔折射率: 110.65 cm^3
• 极化性: 38.69683 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6