2-(cyclohex-1-en-1-yl)-N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 858667
• 分子式: C24H27NO4S
• 平均质量: 425.54048
• 单一同位素质量: 425.16607935
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CC2=CCCCC2)cc1)C
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H27NO4S/c1-30(27,28)21-12-10-18(11-13-21)22-9-5-8-19-15-20(29-24(19)22)16-25-23(26)14-17-6-3-2-4-7-17/h5-6,8-13,20H,2-4,7,14-16H2,1H3,(H,25,26)
• InChIKey: JCYDSOZBRXLNOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.321151
• LogD (pH = 7.4): 3.321151
• Log P: 3.321151
• 摩尔折射率: 118.6617 cm^3
• 极化性: 47.69679 Å^3
• 极化表面积: 72.47 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: 1
• Log P: 3.87
• LOG S: -6.13
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5