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

• ChemBase编号: 323473
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: n1(c(nnc1SC)CN(Cc1c(ccc(c1)OC)OC)C)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1CN(Cc1nnc(n1CC1CCCO1)SC)C)OC
• InChI: InChI=1S/C19H28N4O3S/c1-22(11-14-10-15(24-2)7-8-17(14)25-3)13-18-20-21-19(27-4)23(18)12-16-6-5-9-26-16/h7-8,10,16H,5-6,9,11-13H2,1-4H3
• InChIKey: XSKUAMHOOCYHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2,5-dimethoxybenzyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9805312
• LogD (pH = 7.4): 2.2675323
• Log P: 2.2727501
• 摩尔折射率: 110.0213 cm^3
• 极化性: 41.952396 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.69
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6