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

• ChemBase ID: 185749
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: C1(=C(NC(=O)c2c(C1O)ccc(c2OC)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)c2c(C1O)ccc(c2OC)OC
• InChI: InChI=1S/C16H19NO6/c1-5-23-16(20)11-8(2)17-15(19)12-9(13(11)18)6-7-10(21-3)14(12)22-4/h6-7,13,18H,5H2,1-4H3,(H,17,19)
• InChIKey: KWQVXJPZWKQFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241659
• PubChem CID: 2904627

CALCULATED PROPERTIES

• Acid pKa: 10.686717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39717835
• LogD (pH = 7.4): 0.396982
• Log P: 0.39718086
• Molar Refractivity: 83.6607 cm^3
• Polarizability: 31.588812 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds