tert-butyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-1H-2-benzazepine-4-carboxylate

• ChemBase ID: 190629
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: C1(=C(NC(=O)c2c(C1O)ccc(c2OC)OC)C)C(=O)OC(C)(C)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)NC(=C(C2O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C18H23NO6/c1-9-12(17(22)25-18(2,3)4)14(20)10-7-8-11(23-5)15(24-6)13(10)16(21)19-9/h7-8,14,20H,1-6H3,(H,19,21)
• InChIKey: FHDMPYQQICMIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-1H-2-benzazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 5-hydroxy-8,9-dimethoxy-3-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carboxylate

Database IDs

• PubChem SID: 164246539
• PubChem CID: 2962022

CALCULATED PROPERTIES

• Acid pKa: 10.686664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0943301
• LogD (pH = 7.4): 1.0941337
• Log P: 1.0943326
• Molar Refractivity: 92.7177 cm^3
• Polarizability: 35.247158 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds