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

• ChemBase编号: 380440
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1
• InChI: InChI=1S/C20H19FN2O2/c21-18-10-15(14-6-3-7-22-11-14)8-16-9-17(25-19(16)18)12-23-20(24)13-4-1-2-5-13/h3-4,6-8,10-11,17H,1-2,5,9,12H2,(H,23,24)
• InChIKey: FTDZTLWOANWFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.665646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9697764
• LogD (pH = 7.4): 3.0278623
• Log P: 3.028669
• 摩尔折射率: 93.5674 cm^3
• 极化性: 36.779198 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: 3.22
• LOG S: -5.87
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4