9-[(4-chlorophenyl)methyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206600
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: c12c3c(OCN(C3)Cc3ccc(Cl)cc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C20H18ClNO3/c1-12-13(2)20(23)25-19-16(12)7-8-18-17(19)10-22(11-24-18)9-14-3-5-15(21)6-4-14/h3-8H,9-11H2,1-2H3
• InChIKey: KSFADTVTUIVXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-chlorophenyl)methyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[(4-chlorophenyl)methyl]-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262510
• PubChem CID: 1776088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.517032
• LogD (pH = 7.4): 4.52897
• Log P: 4.529124
• Molar Refractivity: 97.4515 cm^3
• Polarizability: 37.82638 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds