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

• ChemBase编号: 620955
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C2N(C(=O)c3c(OCC(=C)C)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H24N2O3/c1-13(2)12-24-18-10-6-5-8-16(18)20(23)22-11-7-9-17(22)19-14(3)21-25-15(19)4/h5-6,8,10,17H,1,7,9,11-12H2,2-4H3
• InChIKey: PDSYGOTWSDAASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9736521
• LogD (pH = 7.4): 2.9736922
• Log P: 2.9736927
• 摩尔折射率: 97.8447 cm^3
• 极化性: 36.701748 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.44
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5