N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 487562
• 分子式: C24H24FNO3
• 平均质量: 393.4506632
• 单一同位素质量: 393.17402185
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1=CCCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)C1=CCCC1
• InChI: InChI=1S/C24H24FNO3/c1-14-9-18-11-19(13-26-24(28)16-5-3-4-6-16)29-23(18)21(10-14)20-12-17(15(2)27)7-8-22(20)25/h5,7-10,12,19H,3-4,6,11,13H2,1-2H3,(H,26,28)
• InChIKey: NGVHRZLAXZCLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.784575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3174095
• LogD (pH = 7.4): 4.3174105
• Log P: 4.3174105
• 摩尔折射率: 111.1683 cm^3
• 极化性: 43.182465 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -7.0
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5