4-[(3,4-dimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 206453
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1ccc(cc1OC)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C24H25NO5/c1-27-21-9-7-15(11-22(21)28-2)12-25-13-19-20(29-14-25)10-8-17-16-5-3-4-6-18(16)24(26)30-23(17)19/h7-11H,3-6,12-14H2,1-2H3
• InChIKey: ZNPXYJMBKIIMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-[(3,4-dimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164262363
• PubChem CID: 1775611

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.016383
• LogD (pH = 7.4): 4.034907
• Log P: 4.035148
• Molar Refractivity: 112.9729 cm^3
• Polarizability: 43.956715 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