5-cyclopropyl-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 314869
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(n(Cc2noc(c2)C2CC2)ccn1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C18H17N3O4/c1-22-15-6-12(7-16-17(15)24-10-23-16)18-19-4-5-21(18)9-13-8-14(25-20-13)11-2-3-11/h4-8,11H,2-3,9-10H2,1H3
• InChIKey: DWGVFHUYAKBPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-cyclopropyl-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 5-cyclopropyl-3-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8165323
• LogD (pH = 7.4): 2.3451254
• Log P: 2.3626053
• 摩尔折射率: 99.1167 cm^3
• 极化性: 34.47738 Å^3
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.4
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 5