3-cyclopropyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 576981
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cnc(n1)C1CC1)OC
• InChI: InChI=1S/C18H20N4O3/c1-11-15(9-22-10-19-17(21-22)12-4-5-12)20-18(25-11)14-8-13(23-2)6-7-16(14)24-3/h6-8,10,12H,4-5,9H2,1-3H3
• InChIKey: CDYDFRGDSRSFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopropyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5711532
• LogD (pH = 7.4): 2.5712802
• Log P: 2.571282
• 摩尔折射率: 114.1366 cm^3
• 极化性: 35.405064 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.12
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6