N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 377186
• 分子式: C29H28FNO5
• 平均质量: 489.5347232
• 单一同位素质量: 489.19515122
• SMILES: c12c(c(ccc1c1ccc(C(=O)C3CC3)cc1)F)CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(ccc2F)c1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C29H28FNO5/c1-34-25-12-3-17(13-26(25)35-2)14-27(32)31-16-21-15-23-24(30)11-10-22(29(23)36-21)18-4-6-19(7-5-18)28(33)20-8-9-20/h3-7,10-13,20-21H,8-9,14-16H2,1-2H3,(H,31,32)
• InChIKey: DBVNCAZDEYFBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-({7-[4-(cyclopropylcarbonyl)phenyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.616292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5834613
• LogD (pH = 7.4): 4.5834613
• Log P: 4.5834613
• 摩尔折射率: 133.6975 cm^3
• 极化性: 52.60283 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.15
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7