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

• ChemBase ID: 224546
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ccc(cc1)C(=O)C1=Cc2cc(OC)c(cc2CCN1C)OC
• InChI: InChI=1S/C29H30N2O6/c1-31-13-12-19-15-26(36-4)27(37-5)17-21(19)14-23(31)28(32)18-6-9-22(10-7-18)30-29(33)20-8-11-24(34-2)25(16-20)35-3/h6-11,14-17H,12-13H2,1-5H3,(H,30,33)
• InChIKey: MZYLHYBQOXQKRA-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]-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-3,4-dimethoxybenzamide

Database IDs

• PubChem SID: 164280456
• PubChem CID: 52905076

CALCULATED PROPERTIES

• Acid pKa: 11.440613
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0390477
• LogD (pH = 7.4): 4.0510106
• Log P: 4.0512033
• Molar Refractivity: 145.2671 cm^3
• Polarizability: 53.864094 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds