2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

• ChemBase ID: 699335
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C21H21N3O3/c1-13-9-16-10-15(7-8-19(16)27-13)11-22-20(25)12-24-21(26)18-6-4-3-5-17(18)14(2)23-24/h3-8,10,13H,9,11-12H2,1-2H3,(H,22,25)
• InChIKey: VGZWNHZNRDOHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• Synonyms: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9766923
• LogD (pH = 7.4): 1.9766923
• Log P: 1.9766923
• Molar Refractivity: 102.5007 cm^3
• Polarizability: 38.55163 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.26
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4