1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase ID: 392350
• Molecular Formular: C31H27NO5
• Molecular Mass: 493.54978
• Monoisotopic Mass: 493.18892297
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H27NO5/c33-30(29(21-7-3-1-4-8-21)22-9-5-2-6-10-22)23-11-13-26-25(17-23)19-32(15-16-35-26)31(34)24-12-14-27-28(18-24)37-20-36-27/h1-14,17-18,29-30,33H,15-16,19-20H2
• InChIKey: CRHKMRQGWSQSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• Synonyms: 1-[4-(1,3-benzodioxol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.094077
• LogD (pH = 7.4): 5.094077
• Log P: 5.094077
• Molar Refractivity: 140.2238 cm^3
• Polarizability: 54.087677 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.88
• LOG S: -5.94
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5