3-[cyclohexyl(nitroso)amino]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 83587
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: O1C(c2ccccc2)C(C(=O)c2ccccc12)N(C1CCCCC1)N=O
• Canonical SMILES: O=NN(C1C(Oc2c(C1=O)cccc2)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H22N2O3/c24-20-17-13-7-8-14-18(17)26-21(15-9-3-1-4-10-15)19(20)23(22-25)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19,21H,2,5-6,11-12H2
• InChIKey: DNDCAXHLEYVGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclohexyl(nitroso)amino]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3-[cyclohexyl(nitroso)amino]-2-phenyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 1-cyclohexyl-2-oxo-1-(4-oxo-2-phenyl-3,4-dihydro-2H-chromen-3-yl)hydrazine

Database IDs

• MDL Number: MFCD00102466
• PubChem SID: 162070704
• PubChem CID: 2780563

CALCULATED PROPERTIES

• Acid pKa: 12.844338
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7369814
• LogD (pH = 7.4): 4.737104
• Log P: 4.737107
• Molar Refractivity: 99.4887 cm^3
• Polarizability: 38.229042 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true