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

• ChemBase编号: 690695
• 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(c(OC)ccc1)O)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccc(c1O)OC)C
• InChI: InChI=1S/C18H26N4O3S/c1-21(10-13-6-4-8-15(24-2)17(13)23)12-16-19-20-18(26-3)22(16)11-14-7-5-9-25-14/h4,6,8,14,23H,5,7,9-12H2,1-3H3
• InChIKey: HSGJRFRBDCPQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• 别名: 2-methoxy-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: 9.193904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0559871
• LogD (pH = 7.4): 2.0635028
• Log P: 2.126856
• 摩尔折射率: 105.539 cm^3
• 极化性: 40.04667 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: -0.04
• LOG S: -3.02
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6