[(3S,7S)-5-(dimethyl-1,2-oxazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase ID: 749344
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)c(onc1C)C
• Canonical SMILES: OC[C@]12Cc3ccccc3OC[C@@H]2CN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22N2O4/c1-12-17(13(2)25-20-12)18(23)21-8-15-9-24-16-6-4-3-5-14(16)7-19(15,10-21)11-22/h3-6,15,22H,7-11H2,1-2H3/t15-,19-/m0/s1
• InChIKey: VQVLNVAAJDMUHF-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,7S)-5-(dimethyl-1,2-oxazole-4-carbonyl)-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-(dimethyl-1,2-oxazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• Synonyms: [(3aS*,10aS*)-2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-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): 0.74383515
• LogD (pH = 7.4): 0.7438444
• Log P: 0.7438445
• Molar Refractivity: 93.4978 cm^3
• Polarizability: 35.04107 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: 0.81
• LOG S: -2.39
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2