2-[1-(3,5-dimethylphenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 741182
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c2c3c(cs2)OCCO3)n(nc(n1)CC(=O)N)c1cc(cc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1scc2c1OCCO2)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H18N4O3S/c1-10-5-11(2)7-12(6-10)22-18(20-15(21-22)8-14(19)23)17-16-13(9-26-17)24-3-4-25-16/h5-7,9H,3-4,8H2,1-2H3,(H2,19,23)
• InChIKey: URFVYQKDKRAWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-dimethylphenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,5-dimethylphenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7107525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.00217
• LogD (pH = 7.4): 3.0021713
• Log P: 3.0021713
• 摩尔折射率: 109.4158 cm^3
• 极化性: 38.19761 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4