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

• ChemBase编号: 355791
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(nnc1SC)CN(Cc1c(cc(cc1)OC)O)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C18H26N4O3S/c1-21(10-13-6-7-14(24-2)9-16(13)23)12-17-19-20-18(26-3)22(17)11-15-5-4-8-25-15/h6-7,9,15,23H,4-5,8,10-12H2,1-3H3
• InChIKey: XAXFLZBTWNFAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• 别名: 5-methoxy-2-[(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: 8.700355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9970744
• LogD (pH = 7.4): 2.0379217
• Log P: 2.126856
• 摩尔折射率: 105.539 cm^3
• 极化性: 40.04519 Å^3
• 极化表面积: 72.64 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: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.01
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6