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

• ChemBase编号: 524548
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)Cn1nc(nc1)COC
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H20N4O4/c1-11-13(8-21-10-18-16(20-21)9-22-2)19-17(25-11)12-5-6-14(23-3)15(7-12)24-4/h5-7,10H,8-9H2,1-4H3
• InChIKey: WUSTZYJNLPYAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1,2,4-triazole
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-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): 1.6264867
• LogD (pH = 7.4): 1.6265147
• Log P: 1.626515
• 摩尔折射率: 113.1908 cm^3
• 极化性: 35.078842 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 7