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

• ChemBase ID: 422400
• Molecular Formular: C25H26FN3O3
• Molecular Mass: 435.4906432
• Monoisotopic Mass: 435.19581993
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCn1nc(cc1)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C25H26FN3O3/c1-15-10-19-12-20(14-27-24(31)7-9-29-8-6-16(2)28-29)32-25(19)22(11-15)21-13-18(17(3)30)4-5-23(21)26/h4-6,8,10-11,13,20H,7,9,12,14H2,1-3H3,(H,27,31)
• InChIKey: LZAZYVZOLHDHDG-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-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.267832
• LogD (pH = 7.4): 3.2688932
• Log P: 3.2689068
• Molar Refractivity: 131.3844 cm^3
• Polarizability: 46.794594 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -6.91
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7