1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl]ethan-1-one

• ChemBase ID: 191470
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c12c(noc2C)CC(C(C1c1cc(c(cc1)OC)OC)C(=O)C)(O)C
• Canonical SMILES: COc1cc(ccc1OC)C1c2c(C)onc2CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C19H23NO5/c1-10(21)18-17(12-6-7-14(23-4)15(8-12)24-5)16-11(2)25-20-13(16)9-19(18,3)22/h6-8,17-18,22H,9H2,1-5H3
• InChIKey: NLXCKNGJJCILBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

Database IDs

• PubChem SID: 164247380
• PubChem CID: 3839436

CALCULATED PROPERTIES

• Acid pKa: 14.26857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7270449
• LogD (pH = 7.4): 1.7270463
• Log P: 1.7270464
• Molar Refractivity: 93.0688 cm^3
• Polarizability: 35.590736 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds