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

• ChemBase编号: 864103
• 分子式: C13H24N2OS
• 平均质量: 256.40746
• 单一同位素质量: 256.1609344
• SMILES: n1c(cc(o1)CN(CCC(SC)C)C)C(C)C
• Canonical SMILES: CSC(CCN(Cc1onc(c1)C(C)C)C)C
• InChI: InChI=1S/C13H24N2OS/c1-10(2)13-8-12(16-14-13)9-15(4)7-6-11(3)17-5/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: DUWYJEOMWSSOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3397819
• LogD (pH = 7.4): 2.1115358
• Log P: 2.895115
• 摩尔折射率: 76.0184 cm^3
• 极化性: 29.228476 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.33
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7