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

• ChemBase编号: 593738
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: N1(C(=O)CCc2c1cccc2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C14H15N3O2S/c1-20-9-12-15-13(19-16-12)8-17-11-5-3-2-4-10(11)6-7-14(17)18/h2-5H,6-9H2,1H3
• InChIKey: BIMJYEXIAJQMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydroquinolin-2-one
• 别名: 1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1784842
• LogD (pH = 7.4): 2.1784842
• Log P: 2.1784842
• 摩尔折射率: 78.9621 cm^3
• 极化性: 29.627602 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: 2.1
• LOG S: -3.1
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4