1-[2-(4-chlorophenyl)ethyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase编号: 778868
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(Cl)cc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c1-24-11-15-19-17(23-20-15)13-4-7-16(22)21(10-13)9-8-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3
• InChIKey: GMGRRFHTPKEZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3188717
• LogD (pH = 7.4): 3.318872
• Log P: 3.318872
• 摩尔折射率: 97.5896 cm^3
• 极化性: 37.047558 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6