[(4-methoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 474972
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1SC)CN(Cc1ccc(cc1)OC)C)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C18H26N4O2S/c1-21(11-14-6-8-15(23-2)9-7-14)13-17-19-20-18(25-3)22(17)12-16-5-4-10-24-16/h6-9,16H,4-5,10-13H2,1-3H3
• InChIKey: DMHIWFKCYDEBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-methoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (4-methoxybenzyl)methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6106422
• LogD (pH = 7.4): 2.4007666
• Log P: 2.4304214
• 摩尔折射率: 103.5581 cm^3
• 极化性: 39.42609 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.56
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6