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

• ChemBase编号: 638521
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)CC
• Canonical SMILES: CCc1ncn(n1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C17H18N4O4/c1-4-15-18-8-21(20-15)7-12-10(2)25-17(19-12)11-5-13(22-3)16-14(6-11)23-9-24-16/h5-6,8H,4,7,9H2,1-3H3
• InChIKey: BKHZCQLROQPKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-ethyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-ethyl-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3880756
• LogD (pH = 7.4): 2.3882356
• Log P: 2.3882375
• 摩尔折射率: 110.668 cm^3
• 极化性: 34.2732 Å^3
• 极化表面积: 84.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.52
• 极化表面积: 84.43 Å^2