3-[3-(1H-imidazol-2-yl)benzoyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 544548
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C21H21N3O2/c1-26-19-6-5-15-7-11-24(12-8-16(15)14-19)21(25)18-4-2-3-17(13-18)20-22-9-10-23-20/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: JZIABJSUGDKLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-2-yl)benzoyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)benzoyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 3-[3-(1H-imidazol-2-yl)benzoyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4085767
• LogD (pH = 7.4): 3.0443864
• Log P: 3.07289
• Molar Refractivity: 112.1266 cm^3
• Polarizability: 38.98822 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.01
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3