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

• ChemBase编号: 628362
• 分子式: C24H21FN2O2
• 平均质量: 388.4341432
• 单一同位素质量: 388.15870614
• SMILES: c12c(cc(c3cc4c(nc3)cccc4)cc2F)CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H21FN2O2/c25-21-12-17(19-9-16-7-3-4-8-22(16)26-13-19)10-18-11-20(29-23(18)21)14-27-24(28)15-5-1-2-6-15/h3-5,7-10,12-13,20H,1-2,6,11,14H2,(H,27,28)
• InChIKey: LFJKIRZVFUKJHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3897967
• LogD (pH = 7.4): 4.4038143
• Log P: 4.403996
• 摩尔折射率: 109.6456 cm^3
• 极化性: 44.315975 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -7.29
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4