10-[(3-methoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

• ChemBase ID: 188899
• Molecular Formular: C21H14N2O3
• Molecular Mass: 342.34746
• Monoisotopic Mass: 342.10044232
• SMILES: c12c3c(onc3ccc2Nc2cc(OC)ccc2)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)Nc1ccc2c3c1C(=O)c1ccccc1c3on2
• InChI: InChI=1S/C21H14N2O3/c1-25-13-6-4-5-12(11-13)22-16-9-10-17-19-18(16)20(24)14-7-2-3-8-15(14)21(19)26-23-17/h2-11,22H,1H3
• InChIKey: JYCVIMUIGZOVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(3-methoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
• IUPAC Traditional name: 10-[(3-methoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

Database IDs

• PubChem SID: 164244809
• PubChem CID: 760149

CALCULATED PROPERTIES

• Acid pKa: 17.65889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.348706
• LogD (pH = 7.4): 5.3487067
• Log P: 5.3487067
• Molar Refractivity: 98.0588 cm^3
• Polarizability: 39.41037 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds