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

• ChemBase编号: 541021
• 分子式: C25H21F2NO3
• 平均质量: 421.4359464
• 单一同位素质量: 421.14894998
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1c(F)cccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C25H21F2NO3/c1-14-9-17-11-18(13-28-25(30)19-5-3-4-6-22(19)26)31-24(17)21(10-14)20-12-16(15(2)29)7-8-23(20)27/h3-10,12,18H,11,13H2,1-2H3,(H,28,30)
• InChIKey: IJFXKVWVKYVGPK-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}-2-fluorobenzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-fluorobenzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.229866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7949653
• LogD (pH = 7.4): 4.794965
• Log P: 4.7949653
• 摩尔折射率: 114.5781 cm^3
• 极化性: 43.983902 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: 4.94
• LOG S: -7.34
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5