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

• ChemBase编号: 439425
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(noc1CNC(CCc1ccccc1)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(CCc1ccccc1)C
• InChI: InChI=1S/C15H21N3OS/c1-12(8-9-13-6-4-3-5-7-13)16-10-15-17-14(11-20-2)18-19-15/h3-7,12,16H,8-11H2,1-2H3
• InChIKey: YHWKQWUFUGPVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(4-phenylbutan-2-yl)amine
• IUPAC传统名: ({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(4-phenylbutan-2-yl)amine
• 别名: (1-methyl-3-phenylpropyl)({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4573326
• LogD (pH = 7.4): 3.0616004
• Log P: 3.3786464
• 摩尔折射率: 84.7411 cm^3
• 极化性: 32.429333 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.33
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 8