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

• ChemBase编号: 595920
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: Cc1oc(nc1Cn1cnc(n1)C1CC1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-15-20(13-26-14-23-21(25-26)16-10-11-16)24-22(27-15)17-6-5-9-19(12-17)28-18-7-3-2-4-8-18/h2-9,12,14,16H,10-11,13H2,1H3
• InChIKey: DXMLIZSZJDUCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.418811
• LogD (pH = 7.4): 4.4189405
• Log P: 4.418942
• 摩尔折射率: 127.451 cm^3
• 极化性: 40.670994 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.32
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6