1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine

• ChemBase ID: 197076
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: N1(C(=O)c2cc(OC)ccc2)C(OCc2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1OCc2c(N1C(=O)c1cccc(c1)OC)cccc2
• InChI: InChI=1S/C23H21NO4/c1-26-19-12-10-16(11-13-19)23-24(21-9-4-3-6-18(21)15-28-23)22(25)17-7-5-8-20(14-17)27-2/h3-14,23H,15H2,1-2H3
• InChIKey: LZLDNORFLSKEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,4-dihydro-3,1-benzoxazine

Database IDs

• PubChem SID: 164252986
• PubChem CID: 3767636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3684573
• LogD (pH = 7.4): 4.3684573
• Log P: 4.3684573
• Molar Refractivity: 106.5821 cm^3
• Polarizability: 41.19419 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds