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

• ChemBase ID: 224542
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2ccccc2)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H26N2O4/c1-29-14-13-20-16-24(32-2)25(33-3)17-21(20)15-23(29)26(30)18-9-11-22(12-10-18)28-27(31)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H,28,31)
• InChIKey: NFFDGVCDJCRHFO-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]benzamide
• IUPAC Traditional name: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]benzamide

Database IDs

• PubChem SID: 164280452
• PubChem CID: 52905074

CALCULATED PROPERTIES

• Acid pKa: 11.391123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.35439
• LogD (pH = 7.4): 4.3663487
• Log P: 4.3665457
• Molar Refractivity: 132.3407 cm^3
• Polarizability: 48.823044 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds