1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 752864
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1cnc(n1)C)C
• InChI: InChI=1S/C16H16N4O4/c1-9-12(6-20-7-17-10(2)19-20)18-16(24-9)11-4-13(21-3)15-14(5-11)22-8-23-15/h4-5,7H,6,8H2,1-3H3
• InChIKey: GXKTVYUDDQUVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-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): 1.7390758
• LogD (pH = 7.4): 1.7392652
• Log P: 1.7392676
• 摩尔折射率: 106.0411 cm^3
• 极化性: 32.44271 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.96
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4