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

• ChemBase编号: 763278
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: N1(CC(c2nc(no2)CSC)CCC1=O)C1CC1
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C12H17N3O2S/c1-18-7-10-13-12(17-14-10)8-2-5-11(16)15(6-8)9-3-4-9/h8-9H,2-7H2,1H3
• InChIKey: OTXZKIPAAZKTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-cyclopropyl-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): 1.190327
• LogD (pH = 7.4): 1.1903272
• Log P: 1.1903272
• 摩尔折射率: 70.6284 cm^3
• 极化性: 26.721863 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4