3-(1H-1,3-benzodiazol-2-yl)-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 222813
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(c2nc3c([nH]2)cccc3)c(oc2c(c1=O)ccc(c2)OC(=O)C(C)C)C(C)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)oc(c(c2=O)c1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C23H22N2O4/c1-12(2)21-19(22-24-16-7-5-6-8-17(16)25-22)20(26)15-10-9-14(11-18(15)29-21)28-23(27)13(3)4/h5-13H,1-4H3,(H,24,25)
• InChIKey: SXBVXMLJZLQZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-2-isopropyl-4-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164278723
• PubChem CID: 1184697

CALCULATED PROPERTIES

• Acid pKa: 8.748511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9412565
• LogD (pH = 7.4): 4.925056
• Log P: 4.9417224
• Molar Refractivity: 109.2764 cm^3
• Polarizability: 43.224583 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds