N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 607562
• Molecular Formular: C24H20FNO3S
• Molecular Mass: 421.4839032
• Monoisotopic Mass: 421.11479273
• SMILES: c12c(c(ccc1c1ccc(C(=O)C3CC3)cc1)F)CC(O2)CNC(=O)c1cscc1
• Canonical SMILES: Fc1ccc(c2c1CC(O2)CNC(=O)c1cscc1)c1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C24H20FNO3S/c25-21-8-7-19(14-1-3-15(4-2-14)22(27)16-5-6-16)23-20(21)11-18(29-23)12-26-24(28)17-9-10-30-13-17/h1-4,7-10,13,16,18H,5-6,11-12H2,(H,26,28)
• InChIKey: IEWGFWALDYKGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-({7-[4-(cyclopropylcarbonyl)phenyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6990805
• LogD (pH = 7.4): 4.6990805
• Log P: 4.6990805
• Molar Refractivity: 113.8255 cm^3
• Polarizability: 44.177002 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -7.43
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6