7,8-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 227320
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: N1(C(=O)Cc2c(C=C1)cc(c(c2)OC)OC)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CN1C=Cc2c(CC1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H21NO5/c1-25-17-6-4-14(5-7-17)18(23)13-22-9-8-15-10-19(26-2)20(27-3)11-16(15)12-21(22)24/h4-11H,12-13H2,1-3H3
• InChIKey: PXOJBCJMRJHIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 7,8-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-3-benzazepin-2-one

Database IDs

• PubChem SID: 164283230
• PubChem CID: 71754449

CALCULATED PROPERTIES

• Acid pKa: 15.799799
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1451797
• LogD (pH = 7.4): 2.1451797
• Log P: 2.1451797
• Molar Refractivity: 101.6752 cm^3
• Polarizability: 38.89043 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds