N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase编号: 558490
• 分子式: C25H19F4NO3
• 平均质量: 457.4168728
• 单一同位素质量: 457.13010635
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1c(c(ccc1F)F)F)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C25H19F4NO3/c1-12-7-15-9-16(11-30-25(32)22-20(27)5-6-21(28)23(22)29)33-24(15)18(8-12)17-10-14(13(2)31)3-4-19(17)26/h3-8,10,16H,9,11H2,1-2H3,(H,30,32)
• InChIKey: RORFIRCNPITETI-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}-2,3,6-trifluorobenzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.148975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0803685
• LogD (pH = 7.4): 5.080301
• Log P: 5.0803695
• 摩尔折射率: 115.0109 cm^3
• 极化性: 43.424587 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -8.12
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5