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

• ChemBase编号: 635884
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C2N(C(=O)c3ccc(OCC(=C)C)cc3)CCC2)nonc1C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)11-23-15-8-6-14(7-9-15)18(22)21-10-4-5-16(21)17-13(3)19-24-20-17/h6-9,16H,1,4-5,10-11H2,2-3H3
• InChIKey: PMWBZSGVAMCANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2320921
• LogD (pH = 7.4): 2.2320924
• Log P: 2.2320924
• 摩尔折射率: 91.1765 cm^3
• 极化性: 34.087112 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5