14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 226769
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(cc2)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCC1
• InChI: InChI=1S/C25H23N3O5/c1-32-19-11-13(7-10-17(19)30)20-21-24(28(27-25(21)31)14-5-3-2-4-6-14)26-22-16-9-8-15(29)12-18(16)33-23(20)22/h7-12,14,29-30H,2-6H2,1H3,(H,27,31)
• InChIKey: YHCCSHJYZSRRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164282679
• PubChem CID: 71753921

CALCULATED PROPERTIES

• Acid pKa: 8.874186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.6214976
• LogD (pH = 7.4): 4.607757
• Log P: 4.6220903
• Molar Refractivity: 132.0931 cm^3
• Polarizability: 49.57656 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds