3-methyl-N-[2-(methylsulfamoyl)ethyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 501344
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C16H22N2O4S/c1-4-5-12-6-7-14-13(10-12)11(2)15(22-14)16(19)18-8-9-23(20,21)17-3/h6-7,10,17H,4-5,8-9H2,1-3H3,(H,18,19)
• InChIKey: DVTSIQMOCBRNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(methylsulfamoyl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(methylsulfamoyl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: 3-methyl-N-{2-[(methylamino)sulfonyl]ethyl}-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.691947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7117574
• LogD (pH = 7.4): 1.711738
• Log P: 1.7117577
• 摩尔折射率: 89.1545 cm^3
• 极化性: 35.604397 Å^3
• 极化表面积: 88.41 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6