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

• ChemBase编号: 438245
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(cc2)OC)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-23-15-6-3-13(4-7-15)9-10-21-11-14(5-8-17(21)22)18-19-16(12-25-2)20-24-18/h3-4,6-7,14H,5,8-12H2,1-2H3
• InChIKey: CAYBSOZZAPJEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5585995
• LogD (pH = 7.4): 2.5585997
• Log P: 2.5585997
• 摩尔折射率: 99.248 cm^3
• 极化性: 37.684757 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7