1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-phenylethane-1,2-dione

• ChemBase ID: 579391
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-23-17-8-7-14-9-11-20(12-10-16(14)13-17)19(22)18(21)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
• InChIKey: AQGSPRYJILVAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-phenylethane-1,2-dione
• Synonyms: 2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0262485
• LogD (pH = 7.4): 3.0262485
• Log P: 3.0262485
• Molar Refractivity: 89.0117 cm^3
• Polarizability: 34.010094 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.74
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3