3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 736042
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(ccn1)CCc1nc(on1)C)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: Cc1onc(n1)CCn1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H20N4O3/c1-12(9-14-3-4-15-16(10-14)24-11-23-15)18-19-6-8-22(18)7-5-17-20-13(2)25-21-17/h3-4,6,8,10,12H,5,7,9,11H2,1-2H3
• InChIKey: NZAALUZGOCIQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole
• 别名: 3-(2-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}ethyl)-5-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0796316
• LogD (pH = 7.4): 2.9690168
• Log P: 3.126424
• 摩尔折射率: 91.894 cm^3
• 极化性: 34.601627 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6