1-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase ID: 320725
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(OCO2)cc(cc1OC)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(Cc2ccccc2)O)cc2c1OCO2
• InChI: InChI=1S/C26H27NO5/c1-29-24-12-19(13-25-26(24)32-17-31-25)15-27-9-10-30-23-8-7-20(14-21(23)16-27)22(28)11-18-5-3-2-4-6-18/h2-8,12-14,22,28H,9-11,15-17H2,1H3
• InChIKey: VWJXJADSMVBJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• Synonyms: 1-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9640903
• LogD (pH = 7.4): 4.0192866
• Log P: 4.081033
• Molar Refractivity: 121.7913 cm^3
• Polarizability: 47.54953 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.12
• LOG S: -3.91
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 5