methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 458269
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: n1c(coc1C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1coc(n1)C)C
• InChI: InChI=1S/C14H18N2OS/c1-11-15-13(10-17-11)9-16(2)8-12-5-4-6-14(7-12)18-3/h4-7,10H,8-9H2,1-3H3
• InChIKey: USQIXQQOXBMZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,3-oxazol-4-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): 1.2021279
• LogD (pH = 7.4): 2.3370209
• Log P: 2.413761
• 摩尔折射率: 76.6001 cm^3
• 极化性: 29.595848 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: 2.29
• LOG S: -2.06
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5