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

• ChemBase ID: 224569
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1cc2CCN(C(=Cc2cc1OC)C(=O)c1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C22H24N2O4/c1-14(25)23-18-7-5-6-16(10-18)22(26)19-11-17-13-21(28-4)20(27-3)12-15(17)8-9-24(19)2/h5-7,10-13H,8-9H2,1-4H3,(H,23,25)
• InChIKey: KRWYCDGXEORDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280479
• PubChem CID: 52905100

CALCULATED PROPERTIES

• Acid pKa: 14.01373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5023403
• LogD (pH = 7.4): 2.5122435
• Log P: 2.5123713
• Molar Refractivity: 111.6702 cm^3
• Polarizability: 41.09599 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds