8-methoxy-11-(4-methoxybenzoyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 223428
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO5/c1-22-9-8-14-10-18-21(27-12-26-18)20(25-3)16(14)11-17(22)19(23)13-4-6-15(24-2)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: HGIABHAUUCFEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-11-(4-methoxybenzoyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 8-methoxy-11-(4-methoxybenzoyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164279338
• PubChem CID: 49652220

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8930507
• LogD (pH = 7.4): 2.897833
• Log P: 2.8978944
• Molar Refractivity: 102.5741 cm^3
• Polarizability: 38.691853 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds