14-[(4-methylphenyl)methyl]-10,16-dioxa-14-azatetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),2(8),11,17-tetraen-9-one

• ChemBase ID: 199982
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc2c2c(c(=O)o1)CCCCC2
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCCC3
• InChI: InChI=1S/C24H25NO3/c1-16-7-9-17(10-8-16)13-25-14-21-22(27-15-25)12-11-19-18-5-3-2-4-6-20(18)24(26)28-23(19)21/h7-12H,2-6,13-15H2,1H3
• InChIKey: OFKQJVZQSQYZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[(4-methylphenyl)methyl]-10,16-dioxa-14-azatetracyclo[9.8.0.0^2,^8.0^1^2,^1^7]nonadeca-1(19),2(8),11,17-tetraen-9-one
• IUPAC Traditional name: 14-[(4-methylphenyl)methyl]-10,16-dioxa-14-azatetracyclo[9.8.0.0^2,^8.0^1^2,^1^7]nonadeca-1(19),2(8),11,17-tetraen-9-one

Database IDs

• PubChem SID: 164255892
• PubChem CID: 1804591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.246373
• LogD (pH = 7.4): 5.307641
• Log P: 5.3084807
• Molar Refractivity: 109.6887 cm^3
• Polarizability: 42.532455 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds