20-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2(10),3,8,14(19)-pentaen-18-one

• ChemBase ID: 215937
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: C12=CC(C3=C(N1CCc1c2cc2c(c1)OCO2)CCCC3=O)c1ccccc1
• Canonical SMILES: O=C1CCCC2=C1C(C=C1N2CCc2c1cc1OCOc1c2)c1ccccc1
• InChI: InChI=1S/C24H21NO3/c26-21-8-4-7-19-24(21)18(15-5-2-1-3-6-15)12-20-17-13-23-22(27-14-28-23)11-16(17)9-10-25(19)20/h1-3,5-6,11-13,18H,4,7-10,14H2
• InChIKey: BNQZOWRSXRHBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2(10),3,8,14(19)-pentaen-18-one
• IUPAC Traditional name: 20-phenyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2(10),3,8,14(19)-pentaen-18-one

Database IDs

• PubChem SID: 164271847
• PubChem CID: 16406442

CALCULATED PROPERTIES

• Acid pKa: 19.654057
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7193034
• LogD (pH = 7.4): 3.739956
• Log P: 3.7402258
• Molar Refractivity: 109.8366 cm^3
• Polarizability: 41.171993 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds