N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 416935
• Molecular Formular: C23H24FN3O3S
• Molecular Mass: 441.5183632
• Monoisotopic Mass: 441.15224086
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCc2c([nH]nc2C)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H24FN3O3S/c1-12-18(13(2)27-26-12)4-7-22(29)25-11-17-9-15-8-16(24)10-19(23(15)30-17)21-6-5-20(31-21)14(3)28/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: DVISZDQDQSOBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3288145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1048524
• LogD (pH = 7.4): 3.1082358
• Log P: 3.1082792
• Molar Refractivity: 118.0755 cm^3
• Polarizability: 45.498314 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -6.78
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7