N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-2-methoxybenzamide

• ChemBase ID: 224601
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2c(OC)cccc2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C28H28N2O5/c1-30-14-13-19-16-25(34-3)26(35-4)17-20(19)15-23(30)27(31)18-9-11-21(12-10-18)29-28(32)22-7-5-6-8-24(22)33-2/h5-12,15-17H,13-14H2,1-4H3,(H,29,32)
• InChIKey: LWORCDVOKUKZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-2-methoxybenzamide

Database IDs

• PubChem SID: 164280511
• PubChem CID: 52905127

CALCULATED PROPERTIES

• Acid pKa: 10.9734745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1967273
• LogD (pH = 7.4): 4.208609
• Log P: 4.2088747
• Molar Refractivity: 138.8039 cm^3
• Polarizability: 51.34211 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds