2-(2,5-dimethoxyphenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 417111
• 分子式: C23H27FN4O4S
• 平均质量: 474.5482832
• 单一同位素质量: 474.17370458
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)Cc1c(ccc(c1)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NC(c1nnc(n1C)SCCOc1ccc(cc1)F)C)OC
• InChI: InChI=1S/C23H27FN4O4S/c1-15(25-21(29)14-16-13-19(30-3)9-10-20(16)31-4)22-26-27-23(28(22)2)33-12-11-32-18-7-5-17(24)6-8-18/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,29)
• InChIKey: XIPKMJKCUBJGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.411491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0630503
• LogD (pH = 7.4): 3.0630724
• Log P: 3.0630765
• 摩尔折射率: 126.7161 cm^3
• 极化性: 47.967186 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9