N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide

• ChemBase编号: 370187
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CCC=C)cc1)C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO4S/c1-3-4-8-20(23)22-14-17-13-16-6-5-7-19(21(16)26-17)15-9-11-18(12-10-15)27(2,24)25/h3,5-7,9-12,17H,1,4,8,13-14H2,2H3,(H,22,23)
• InChIKey: KQSXFXJVHLVYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.285635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.710312
• LogD (pH = 7.4): 2.7103121
• Log P: 2.7103121
• 摩尔折射率: 105.9074 cm^3
• 极化性: 42.898403 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.9
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6