2-ethoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol

• ChemBase编号: 555585
• 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(c(OCC)ccc1)O)C)CC1OCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C19H28N4O3S/c1-4-25-16-9-5-7-14(18(16)24)11-22(2)13-17-20-21-19(27-3)23(17)12-15-8-6-10-26-15/h5,7,9,15,24H,4,6,8,10-13H2,1-3H3
• InChIKey: ZIPZBRSZPAEWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• 别名: 2-ethoxy-6-[(methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.18087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4146619
• LogD (pH = 7.4): 2.4203196
• Log P: 2.483664
• 摩尔折射率: 110.2876 cm^3
• 极化性: 41.884 Å^3
• 极化表面积: 72.64 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: 1
• Log P: 0.48
• LOG S: -3.63
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6