N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

• ChemBase编号: 529564
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)Cc2nc(n[nH]2)C)cc1)C
• Canonical SMILES: O=C(Cc1[nH]nc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H22N4O4S/c1-13-23-19(25-24-13)11-20(26)22-12-16-10-15-4-3-5-18(21(15)29-16)14-6-8-17(9-7-14)30(2,27)28/h3-9,16H,10-12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: GLBAXWLLMWJBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(5-methyl-2H-1,2,4-triazol-3-yl)acetamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.8519096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8365738
• LogD (pH = 7.4): 1.7114414
• Log P: 1.8385296
• 摩尔折射率: 113.7194 cm^3
• 极化性: 44.904182 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -5.17
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 5