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

• ChemBase ID: 638337
• Molecular Formular: C23H24FN3O3S
• Molecular Mass: 441.5183632
• Monoisotopic Mass: 441.15224086
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H24FN3O3S/c1-12-7-13(2)27(26-12)14(3)23(29)25-11-18-9-16-8-17(24)10-19(22(16)30-18)21-6-5-20(31-21)15(4)28/h5-8,10,14,18H,9,11H2,1-4H3,(H,25,29)
• InChIKey: BLVOSABFFCZMIZ-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}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1940303
• LogD (pH = 7.4): 3.196356
• Log P: 3.1963859
• Molar Refractivity: 127.9614 cm^3
• Polarizability: 45.49898 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -7.26
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6