{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 482829
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(n(cnn1)CC)CN(Cc1c(cc(c(c1)OC)SC)OC)C
• Canonical SMILES: COc1cc(SC)c(cc1CN(Cc1nncn1CC)C)OC
• InChI: InChI=1S/C16H24N4O2S/c1-6-20-11-17-18-16(20)10-19(2)9-12-7-14(22-4)15(23-5)8-13(12)21-3/h7-8,11H,6,9-10H2,1-5H3
• InChIKey: PJQPEBRWCXVFQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.249409
• LogD (pH = 7.4): 1.521859
• Log P: 1.5267191
• 摩尔折射率: 97.0419 cm^3
• 极化性: 36.433014 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.69
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8