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

• ChemBase ID: 637586
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1cccnc1
• InChI: InChI=1S/C21H21FN4O2/c1-14-4-7-26(25-14)8-5-20(27)24-13-18-10-16-9-17(22)11-19(21(16)28-18)15-3-2-6-23-12-15/h2-4,6-7,9,11-12,18H,5,8,10,13H2,1H3,(H,24,27)
• InChIKey: WKKDENFYADUCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9375972
• LogD (pH = 7.4): 1.9795979
• Log P: 1.9801656
• Molar Refractivity: 113.7835 cm^3
• Polarizability: 40.399445 Å^3
• Polar Surface Area: 69.04 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: 2.74
• LOG S: -5.75
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6