4-methyl-2-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 429012
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)N2CC(=O)N(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1=O)C(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-14-17-8-3-4-9-18(17)21(28)25(22-14)16-7-5-6-15(12-16)20(27)24-11-10-23(2)19(26)13-24/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: MRIQRQCZQPHGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-methyl-2-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]phthalazin-1-one
• Synonyms: 4-methyl-2-{3-[(4-methyl-3-oxo-1-piperazinyl)carbonyl]phenyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.485413
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9615289
• LogD (pH = 7.4): 0.9615289
• Log P: 0.9615289
• Molar Refractivity: 105.2736 cm^3
• Polarizability: 39.131733 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.09
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2