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

• ChemBase编号: 482252
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)Cn1cnc(n1)C1CCCC1)C)OC
• InChI: InChI=1S/C20H24N4O3/c1-13-17(11-24-12-21-19(23-24)14-6-4-5-7-14)22-20(27-13)16-10-15(25-2)8-9-18(16)26-3/h8-10,12,14H,4-7,11H2,1-3H3
• InChIKey: TUJYVWIFCJRRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopentyl-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): 3.411632
• LogD (pH = 7.4): 3.4117587
• Log P: 3.4117603
• 摩尔折射率: 123.3386 cm^3
• 极化性: 39.079033 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: 3.21
• LOG S: -4.63
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6