3-[(3-chlorophenyl)methyl]-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205548
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H20ClNO3/c1-12-13(2)21(24)26-20-14(3)19-16(8-18(12)20)10-23(11-25-19)9-15-5-4-6-17(22)7-15/h4-8H,9-11H2,1-3H3
• InChIKey: BBLWGORNTXNSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261458
• PubChem CID: 1773645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.021866
• LogD (pH = 7.4): 5.042279
• Log P: 5.0425453
• Molar Refractivity: 102.4927 cm^3
• Polarizability: 39.59252 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds