5-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 589341
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(OCC(=C)C)cccc2)CCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)12-25-17-10-6-5-8-15(17)20(24)23-11-7-9-16(23)19-21-18(14(3)4)22-26-19/h5-6,8,10,14,16H,1,7,9,11-12H2,2-4H3
• InChIKey: DGBMHQWKJYALEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9515772
• LogD (pH = 7.4): 3.9515774
• Log P: 3.9515774
• 摩尔折射率: 100.5055 cm^3
• 极化性: 37.758217 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.66
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6