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

• ChemBase编号: 595568
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)CCC
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O4/c1-4-5-16-19-9-22(21-16)8-13-11(2)26-18(20-13)12-6-14(23-3)17-15(7-12)24-10-25-17/h6-7,9H,4-5,8,10H2,1-3H3
• InChIKey: RHKRDZURNNAXPV-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-propyl-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-propyl-1,2,4-triazole
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-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): 2.8083181
• LogD (pH = 7.4): 2.8084748
• Log P: 2.8084767
• 摩尔折射率: 115.269 cm^3
• 极化性: 36.105286 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.07
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6