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

• ChemBase ID: 586918
• Molecular Formular: C22H22FN3O3S
• Molecular Mass: 427.4917832
• Monoisotopic Mass: 427.1365908
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCn2nc(cc2)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H22FN3O3S/c1-13-5-7-26(25-13)8-6-21(28)24-12-17-10-15-9-16(23)11-18(22(15)29-17)20-4-3-19(30-20)14(2)27/h3-5,7,9,11,17H,6,8,10,12H2,1-2H3,(H,24,28)
• InChIKey: NYQIHVNVVFNWGY-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-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3333235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6639981
• LogD (pH = 7.4): 2.6650593
• Log P: 2.665073
• Molar Refractivity: 123.0172 cm^3
• Polarizability: 43.741 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: 3.85
• LOG S: -6.6
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7