{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 631269
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN(Cc1nocc1)C
• Canonical SMILES: COc1cc(SC)c(cc1CN(Cc1nocc1)C)OC
• InChI: InChI=1S/C15H20N2O3S/c1-17(10-12-5-6-20-16-12)9-11-7-14(19-3)15(21-4)8-13(11)18-2/h5-8H,9-10H2,1-4H3
• InChIKey: HFAVXMWBIHWVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2,5-dimethoxy-4-(methylthio)phenyl]-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8666501
• LogD (pH = 7.4): 2.3850756
• Log P: 2.3980076
• 摩尔折射率: 85.8184 cm^3
• 极化性: 32.88002 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.24
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7