[(2S,6S)-4-[5-(propan-2-yl)-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: 726686
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)noc(c1)C(C)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc(c1)C(C)C)cccc3
• InChI: InChI=1S/C19H22N2O4/c1-12(2)17-7-15(20-25-17)18(23)21-8-14-13-5-3-4-6-16(13)24-11-19(14,9-21)10-22/h3-7,12,14,22H,8-11H2,1-2H3/t14-,19-/m1/s1
• InChIKey: LRQRRSXBVISBEA-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[5-(propan-2-yl)-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-isopropyl-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-isopropylisoxazol-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): 1.555602
• LogD (pH = 7.4): 1.555602
• Log P: 1.555602
• Molar Refractivity: 92.8737 cm^3
• Polarizability: 35.12022 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.47
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3