3-[(4-methoxyphenyl)methyl]-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 201034
• Molecular Formular: C24H25NO4
• Molecular Mass: 391.4596
• Monoisotopic Mass: 391.17835829
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H25NO4/c1-15-22-17(11-21-19-5-3-4-6-20(19)24(26)29-23(15)21)13-25(14-28-22)12-16-7-9-18(27-2)10-8-16/h7-11H,3-6,12-14H2,1-2H3
• InChIKey: QTGDHEUBXFTHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164256944
• PubChem CID: 1758860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6543937
• LogD (pH = 7.4): 4.7055483
• Log P: 4.7062407
• Molar Refractivity: 111.5509 cm^3
• Polarizability: 43.201725 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds