N-ethyl-2-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 792724
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: S(=O)(=O)(CCN(C(=O)c1cc2cc(oc2cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cc(o2)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H23NO4S/c1-4-22(11-12-27(24,25)19-8-5-15(2)6-9-19)21(23)17-7-10-20-18(14-17)13-16(3)26-20/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: CZPYXMZIGGCPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1-benzofuran-5-carboxamide
• 别名: N-ethyl-2-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 19.124653
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.294371
• LogD (pH = 7.4): 3.294371
• Log P: 3.294371
• 摩尔折射率: 106.3064 cm^3
• 极化性: 42.15919 Å^3
• 极化表面积: 67.59 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: 0
• Log P: 3.16
• LOG S: -4.71
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6