20-(4-methoxyphenyl)-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: 215870
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: C12=CC(C3=C(N1CCc1c2cc2c(c1)OCO2)CCCC3=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C=C2N(C3=C1C(=O)CCC3)CCc1c2cc2OCOc2c1
• InChI: InChI=1S/C25H23NO4/c1-28-17-7-5-15(6-8-17)19-12-21-18-13-24-23(29-14-30-24)11-16(18)9-10-26(21)20-3-2-4-22(27)25(19)20/h5-8,11-13,19H,2-4,9-10,14H2,1H3
• InChIKey: IPRPGYVIEJKXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164271780
• PubChem CID: 16406394

CALCULATED PROPERTIES

• Acid pKa: 19.65435
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.564331
• LogD (pH = 7.4): 3.5823202
• Log P: 3.5825543
• Molar Refractivity: 116.2998 cm^3
• Polarizability: 43.686447 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds