methyl({[2-(methylsulfanyl)phenyl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 838479
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: c1(nocc1)C(N(Cc1c(SC)cccc1)C)C
• Canonical SMILES: CSc1ccccc1CN(C(c1ccon1)C)C
• InChI: InChI=1S/C14H18N2OS/c1-11(13-8-9-17-15-13)16(2)10-12-6-4-5-7-14(12)18-3/h4-9,11H,10H2,1-3H3
• InChIKey: IFLRVSFCMDVDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)phenyl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)phenyl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)methyl[2-(methylthio)benzyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0419588
• LogD (pH = 7.4): 3.200291
• Log P: 3.2821143
• 摩尔折射率: 77.3859 cm^3
• 极化性: 29.678411 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.27
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5