1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 317742
• Molecular Formular: C27H35NO6
• Molecular Mass: 469.5699
• Monoisotopic Mass: 469.24643785
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCOc3c(C2)cc(cc3)C(C2CCCCC2)O)cc(c1OC)OC
• InChI: InChI=1S/C27H35NO6/c1-31-23-13-18(14-24(32-2)27(23)33-3)15-25(29)28-11-12-34-22-10-9-20(16-21(22)17-28)26(30)19-7-5-4-6-8-19/h9-10,13-14,16,19,26,30H,4-8,11-12,15,17H2,1-3H3
• InChIKey: MLEOTEGZCJNIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: cyclohexyl{4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211371
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5803673
• LogD (pH = 7.4): 3.5803673
• Log P: 3.5803673
• Molar Refractivity: 129.7087 cm^3
• Polarizability: 50.620434 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.77
• LOG S: -5.11
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 4