4-(4-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]butanamide

• ChemBase ID: 827329
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCn1ncc2c(c1=O)cccc2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O2/c21-17-10-8-15(9-11-17)4-3-7-19(25)22-12-13-24-20(26)18-6-2-1-5-16(18)14-23-24/h1-2,5-6,8-11,14H,3-4,7,12-13H2,(H,22,25)
• InChIKey: DUVZAQRTCLUPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[2-(1-oxophthalazin-2-yl)ethyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5629494
• LogD (pH = 7.4): 3.5629497
• Log P: 3.5629497
• Molar Refractivity: 103.1965 cm^3
• Polarizability: 38.710056 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.35
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7