{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 626383
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(c(onc1C)C)CN(Cc1c(cc(c(c1)OC)SC)OC)C
• Canonical SMILES: COc1cc(SC)c(cc1CN(Cc1c(C)noc1C)C)OC
• InChI: InChI=1S/C17H24N2O3S/c1-11-14(12(2)22-18-11)10-19(3)9-13-7-16(21-5)17(23-6)8-15(13)20-4/h7-8H,9-10H2,1-6H3
• InChIKey: HWCURWVXEJYASQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2980036
• LogD (pH = 7.4): 2.543425
• Log P: 2.6474671
• 摩尔折射率: 96.0818 cm^3
• 极化性: 36.401787 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: 3.03
• LOG S: -3.23
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7