N-[1-(4-methanesulfonylphenyl)ethyl]-2-methyl-1-benzofuran-7-carboxamide

• ChemBase编号: 734427
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H19NO4S/c1-12-11-15-5-4-6-17(18(15)24-12)19(21)20-13(2)14-7-9-16(10-8-14)25(3,22)23/h4-11,13H,1-3H3,(H,20,21)
• InChIKey: RVIMDJFXVYIJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-methyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-methyl-1-benzofuran-7-carboxamide
• 别名: 2-methyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.397002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3876035
• LogD (pH = 7.4): 2.3876035
• Log P: 2.3876035
• 摩尔折射率: 97.0589 cm^3
• 极化性: 38.55348 Å^3
• 极化表面积: 76.38 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: 2.49
• LOG S: -3.93
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4