2-(2H-1,3-benzodioxol-5-yl)-1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 473928
• Molecular Formular: C25H22ClNO5
• Molecular Mass: 451.89888
• Monoisotopic Mass: 451.11865049
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1cccc(c1)Cl
• InChI: InChI=1S/C25H22ClNO5/c1-29-23-13-18(17-3-2-4-20(26)12-17)11-19-14-27(7-8-30-25(19)23)24(28)10-16-5-6-21-22(9-16)32-15-31-21/h2-6,9,11-13H,7-8,10,14-15H2,1H3
• InChIKey: VXXXRFPMKQPXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.363513
• LogD (pH = 7.4): 4.363513
• Log P: 4.363513
• Molar Refractivity: 120.2591 cm^3
• Polarizability: 48.0664 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -4.92
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3