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

• ChemBase编号: 610246
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(=O)CC(c2nc(no2)CSC)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-11(2)12-4-6-14(7-5-12)20-9-13(8-16(20)21)17-18-15(10-23-3)19-22-17/h4-7,11,13H,8-10H2,1-3H3
• InChIKey: SEVUIKLBAJIRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(methylsulfanyl)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-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• 别名: 1-(4-isopropylphenyl)-4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.499434
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.213857
• LogD (pH = 7.4): 3.213857
• Log P: 3.213857
• 摩尔折射率: 92.7846 cm^3
• 极化性: 35.06287 Å^3
• 极化表面积: 59.23 Å^2