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

• ChemBase编号: 399751
• 分子式: C23H27ClN4O2S
• 平均质量: 459.00408
• 单一同位素质量: 458.1543248
• SMILES: n1(c(nnc1SC)CN(Cc1cc(Oc2ccc(Cl)cc2)ccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccc(c1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H27ClN4O2S/c1-27(16-22-25-26-23(31-2)28(22)15-21-7-4-12-29-21)14-17-5-3-6-20(13-17)30-19-10-8-18(24)9-11-19/h3,5-6,8-11,13,21H,4,7,12,14-16H2,1-2H3
• InChIKey: PPAGJXJPCYFOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenoxy)phenyl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[3-(4-chlorophenoxy)phenyl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-[3-(4-chlorophenoxy)phenyl]-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9893153
• LogD (pH = 7.4): 4.670812
• Log P: 4.692425
• 摩尔折射率: 128.1405 cm^3
• 极化性: 49.093918 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: 3.72
• LOG S: -5.16
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8