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

• ChemBase编号: 549504
• 分子式: C13H25N3OS
• 平均质量: 271.4221
• 单一同位素质量: 271.17183344
• SMILES: n1c(noc1CN(CCC(SC)C)CC)C(C)C
• Canonical SMILES: CSC(CCN(Cc1onc(n1)C(C)C)CC)C
• InChI: InChI=1S/C13H25N3OS/c1-6-16(8-7-11(4)18-5)9-12-14-13(10(2)3)15-17-12/h10-11H,6-9H2,1-5H3
• InChIKey: NQUOZTWEWDMLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[3-(methylsulfanyl)butyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl][3-(methylsulfanyl)butyl]amine
• 别名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(methylthio)butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3675977
• LogD (pH = 7.4): 2.9313364
• Log P: 3.1999269
• 摩尔折射率: 79.4235 cm^3
• 极化性: 30.198557 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.64
• LOG S: -2.43
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8