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

• ChemBase编号: 493341
• 分子式: C22H25FN4O4S
• 平均质量: 460.5217032
• 单一同位素质量: 460.15805452
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NC(c1nnc(n1C)SCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4O4S/c1-14(24-21(28)18-10-9-17(29-3)13-19(18)30-4)20-25-26-22(27(20)2)32-12-11-31-16-7-5-15(23)6-8-16/h5-10,13-14H,11-12H2,1-4H3,(H,24,28)
• InChIKey: CYMWZYHVKYLHRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0828848
• LogD (pH = 7.4): 3.0829108
• Log P: 3.082911
• 摩尔折射率: 122.6647 cm^3
• 极化性: 45.93027 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.37
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8