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

• ChemBase ID: 338530
• Molecular Formular: C25H24FNO4
• Molecular Mass: 421.4607632
• Monoisotopic Mass: 421.16893647
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCc1occc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCc1ccco1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C25H24FNO4/c1-15-10-18-12-20(14-27-24(29)8-6-19-4-3-9-30-19)31-25(18)22(11-15)21-13-17(16(2)28)5-7-23(21)26/h3-5,7,9-11,13,20H,6,8,12,14H2,1-2H3,(H,27,29)
• InChIKey: BYCBQYOIAWKVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(furan-2-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(furan-2-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-furyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9813368
• LogD (pH = 7.4): 3.9813368
• Log P: 3.9813368
• Molar Refractivity: 115.559 cm^3
• Polarizability: 45.088444 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.55
• LOG S: -6.44
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 7