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

• ChemBase编号: 449879
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: n1c(cc(o1)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C14H18N2OS/c1-11-7-13(15-17-11)10-16(2)9-12-5-4-6-14(8-12)18-3/h4-8H,9-10H2,1-3H3
• InChIKey: QODBPCRIDZMOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methylisoxazol-3-yl)-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6655971
• LogD (pH = 7.4): 2.829768
• Log P: 2.9129114
• 摩尔折射率: 78.0417 cm^3
• 极化性: 29.599081 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: 2.66
• LOG S: -2.38
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5