N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 450211
• Molecular Formular: C24H19FN4O3
• Molecular Mass: 430.4310632
• Monoisotopic Mass: 430.14411871
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(cc(cc2F)c2ncccc2)C1
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1nn(C)c(=O)c2c1cccc2)c1ccccn1
• InChI: InChI=1S/C24H19FN4O3/c1-29-24(31)18-7-3-2-6-17(18)21(28-29)23(30)27-13-16-11-15-10-14(12-19(25)22(15)32-16)20-8-4-5-9-26-20/h2-10,12,16H,11,13H2,1H3,(H,27,30)
• InChIKey: WUAICOVGIZUOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-{[7-fluoro-5-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.720026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1047335
• LogD (pH = 7.4): 3.1364257
• Log P: 3.1368482
• Molar Refractivity: 115.7625 cm^3
• Polarizability: 44.64752 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -6.98
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 4