N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase ID: 505298
• Molecular Formular: C24H20FN3O2
• Molecular Mass: 401.4329032
• Monoisotopic Mass: 401.15395512
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C24H20FN3O2/c25-21-6-5-19(15-7-9-26-10-8-15)24-20(21)12-17(30-24)14-28-23(29)11-16-13-27-22-4-2-1-3-18(16)22/h1-10,13,17,27H,11-12,14H2,(H,28,29)
• InChIKey: LLZSGXAUDIEUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide
• Synonyms: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3843796
• LogD (pH = 7.4): 3.4416552
• Log P: 3.4424496
• Molar Refractivity: 111.8987 cm^3
• Polarizability: 45.194782 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -6.39
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5