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

• ChemBase ID: 224821
• Molecular Formular: C27H25ClN2O4
• Molecular Mass: 476.9514
• Monoisotopic Mass: 476.15028497
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc(NC(=O)c2c(Cl)cccc2)ccc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1cccc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H25ClN2O4/c1-30-12-11-17-15-24(33-2)25(34-3)16-19(17)14-23(30)26(31)18-7-6-8-20(13-18)29-27(32)21-9-4-5-10-22(21)28/h4-10,13-16H,11-12H2,1-3H3,(H,29,32)
• InChIKey: NVWRWAOPNVNTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280731
• PubChem CID: 52905347

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.421406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.960624
• LogD (pH = 7.4): 4.970071
• Log P: 4.9705906
• Molar Refractivity: 137.1455 cm^3
• Polarizability: 50.707592 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds