[(2S,6S)-4-(5-methyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 842546
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: N1(C(=O)c2noc(c2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc(c1)C)cccc3
• InChI: InChI=1S/C17H18N2O4/c1-11-6-14(18-23-11)16(21)19-7-13-12-4-2-3-5-15(12)22-10-17(13,8-19)9-20/h2-6,13,20H,7-10H2,1H3/t13-,17-/m1/s1
• InChIKey: FPIJRJNTXJCONT-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-(5-methyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-(5-methyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(5-methylisoxazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6681067
• LogD (pH = 7.4): 0.66810673
• Log P: 0.66810673
• Molar Refractivity: 83.8781 cm^3
• Polarizability: 31.456821 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.83
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2