4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(propan-2-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 740785
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(C(=O)CC(c2nc(no2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(CN1c1ccc(cc1)C(C)C)c1onc(n1)C
• InChI: InChI=1S/C16H19N3O2/c1-10(2)12-4-6-14(7-5-12)19-9-13(8-15(19)20)16-17-11(3)18-21-16/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: HRJUDBDKVWBVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(propan-2-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-(4-isopropylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• 别名: 1-(4-isopropylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.499462
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.662132
• LogD (pH = 7.4): 2.662132
• Log P: 2.662132
• 摩尔折射率: 80.3044 cm^3
• 极化性: 30.083044 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3