N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)cyclohexanecarboxamide

• ChemBase ID: 226835
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C2CCCCC2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C28H32N2O5/c1-17-9-10-20(13-22(17)29-28(32)18-7-5-4-6-8-18)25(31)23-15-21-19(11-12-30(23)2)14-24-27(26(21)33-3)35-16-34-24/h9-10,13-15,18H,4-8,11-12,16H2,1-3H3,(H,29,32)
• InChIKey: SGPXKMORXITHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)cyclohexanecarboxamide

Database IDs

• PubChem SID: 164282745
• PubChem CID: 71753984

CALCULATED PROPERTIES

• Acid pKa: 13.822217
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9154534
• LogD (pH = 7.4): 4.9201393
• Log P: 4.9202
• Molar Refractivity: 137.2173 cm^3
• Polarizability: 51.293232 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds