4-(dimethylsulfamoyl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 540821
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc3cc(oc3cc2)C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C16H22N4O4S/c1-12-10-13-11-14(4-5-15(13)24-12)17-16(21)19-6-8-20(9-7-19)25(22,23)18(2)3/h4-5,10-11H,6-9H2,1-3H3,(H,17,21)
• InChIKey: MRVJQZDVQJOTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-[(dimethylamino)sulfonyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.14366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24379662
• LogD (pH = 7.4): 0.2437972
• Log P: 0.24379796
• 摩尔折射率: 95.8723 cm^3
• 极化性: 37.827568 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.14
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 1