N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-phenylphenyl)acetamide

• ChemBase编号: 521069
• 分子式: C27H22FN3O2
• 平均质量: 439.4808832
• 单一同位素质量: 439.16960518
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1ccc(c2ccccc2)cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C27H22FN3O2/c28-23-11-21-12-24(33-27(21)25(13-23)22-14-29-17-30-15-22)16-31-26(32)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,11,13-15,17,24H,10,12,16H2,(H,31,32)
• InChIKey: YXXWQBFFLNUUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-phenylphenyl)acetamide
• 别名: 2-(4-biphenylyl)-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.799546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.285059
• LogD (pH = 7.4): 4.2850747
• Log P: 4.285075
• 摩尔折射率: 124.7696 cm^3
• 极化性: 50.068623 Å^3
• 极化表面积: 64.11 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: 4.55
• LOG S: -7.01
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6