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

• ChemBase编号: 321742
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1(c(nnc1SC)CN(Cc1c(OCC)cccc1)C)CC1OCCC1
• Canonical SMILES: CCOc1ccccc1CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C19H28N4O2S/c1-4-24-17-10-6-5-8-15(17)12-22(2)14-18-20-21-19(26-3)23(18)13-16-9-7-11-25-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3
• InChIKey: XAMOOKVNPRFWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2-ethoxybenzyl)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): 2.377462
• LogD (pH = 7.4): 2.7787304
• Log P: 2.7872293
• 摩尔折射率: 108.3067 cm^3
• 极化性: 41.26644 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.01
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6