[(3S,7S)-5-[4-(1H-imidazol-1-yl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase ID: 852363
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H23N3O3/c27-15-23-11-18-3-1-2-4-21(18)29-13-19(23)12-26(14-23)22(28)17-5-7-20(8-6-17)25-10-9-24-16-25/h1-10,16,19,27H,11-15H2/t19-,23-/m0/s1
• InChIKey: VKAAVZFSKMGQFJ-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,7S)-5-[4-(1H-imidazol-1-yl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC Traditional name: [(3S,7S)-5-[4-(imidazol-1-yl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• Synonyms: [(3aS*,10aS*)-2-[4-(1H-imidazol-1-yl)benzoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3361938
• LogD (pH = 7.4): 1.7789832
• Log P: 1.8115321
• Molar Refractivity: 120.263 cm^3
• Polarizability: 42.566463 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.57
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3