5-(2-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 863256
• Molecular Formular: C21H16ClN3O3
• Molecular Mass: 393.82304
• Monoisotopic Mass: 393.08801907
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H16ClN3O3/c22-17-8-4-3-7-16(17)18-9-10-19(28-18)20(26)23-11-12-25-21(27)15-6-2-1-5-14(15)13-24-25/h1-10,13H,11-12H2,(H,23,26)
• InChIKey: OAYVTVDDTPOKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(2-chlorophenyl)-N-[2-(1-oxophthalazin-2-yl)ethyl]furan-2-carboxamide
• Synonyms: 5-(2-chlorophenyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.32112
• LogD (pH = 7.4): 3.32112
• Log P: 3.32112
• Molar Refractivity: 107.3477 cm^3
• Polarizability: 40.807896 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.81
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 5