4-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide

• ChemBase ID: 488121
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)c1ccc(cc1)CCC(O)(C)C)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-21(2,27)12-11-14-7-9-15(10-8-14)19(25)22-13-18-16-5-3-4-6-17(16)20(26)24-23-18/h3-10,27H,11-13H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: MOJQQQDMVFGBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0348
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2469559
• LogD (pH = 7.4): 2.246868
• Log P: 2.246957
• Molar Refractivity: 104.6992 cm^3
• Polarizability: 39.008476 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -3.44
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6