[(2S,6S)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase ID: 626081
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(Cc2c(onc2C)C)C1)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1c(C)noc1C)CO
• InChI: InChI=1S/C19H24N2O4/c1-12-16(13(2)25-20-12)7-21-8-17-15-5-4-14(23-3)6-18(15)24-11-19(17,9-21)10-22/h4-6,17,22H,7-11H2,1-3H3/t17-,19-/m1/s1
• InChIKey: RYIQDLGDJZAXDA-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8291196
• LogD (pH = 7.4): -0.05804994
• Log P: 0.89935964
• Molar Refractivity: 94.9757 cm^3
• Polarizability: 36.143307 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -1.86
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 4