N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 348492
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H18N2O4S/c1-10-8-12-9-11(4-5-13(12)20-10)14(17)15-6-7-21(18,19)16(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,15,17)
• InChIKey: MTOMVTYSKRHIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.814296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2990136
• LogD (pH = 7.4): 0.29901376
• Log P: 0.2990138
• 摩尔折射率: 80.039 cm^3
• 极化性: 32.00046 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.91
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4