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

• ChemBase编号: 655561
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1nc(nc1)COC
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-15-19(12-25-14-22-20(24-25)13-26-2)23-21(27-15)16-7-6-10-18(11-16)28-17-8-4-3-5-9-17/h3-11,14H,12-13H2,1-2H3
• InChIKey: XCSSVWTUYLGNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(methoxymethyl)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-(methoxymethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.474147
• LogD (pH = 7.4): 3.4741747
• Log P: 3.474175
• 摩尔折射率: 126.5052 cm^3
• 极化性: 40.329544 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.23
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7