N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase ID: 713614
• Molecular Formular: C25H22FN3O2
• Molecular Mass: 415.4594832
• Monoisotopic Mass: 415.16960518
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1Oc2c(c3ncccc3)cc(cc2C1)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C25H22FN3O2/c1-15-20(19-6-2-3-8-23(19)29-15)13-24(30)28-14-18-11-16-10-17(26)12-21(25(16)31-18)22-7-4-5-9-27-22/h2-10,12,18,29H,11,13-14H2,1H3,(H,28,30)
• InChIKey: GSMRPMPBRXKOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• Synonyms: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0234356
• LogD (pH = 7.4): 4.0278053
• Log P: 4.027861
• Molar Refractivity: 116.6764 cm^3
• Polarizability: 46.9657 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: 4.26
• LOG S: -6.72
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5