2-{2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 558774
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O3/c1-11-13-6-2-3-7-14(13)16(22)19(17-11)9-15(21)18-8-4-5-12(18)10-20/h2-7,12,20H,8-10H2,1H3
• InChIKey: XXUKOALDBAFWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• Synonyms: 2-{2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.097541235
• LogD (pH = 7.4): -0.097541235
• Log P: -0.09754122
• Molar Refractivity: 82.9053 cm^3
• Polarizability: 30.607994 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -2.25
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3