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

• ChemBase ID: 833768
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
• InChI: InChI=1S/C20H24N2O4/c1-2-5-16-8-17(21-26-16)19(24)22-10-15-11-25-18-7-4-3-6-14(18)9-20(15,12-22)13-23/h3-4,6-8,15,23H,2,5,9-13H2,1H3/t15-,20-/m0/s1
• InChIKey: OYCPCDQEMANULP-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9654157
• LogD (pH = 7.4): 1.9654157
• Log P: 1.9654157
• Molar Refractivity: 97.6593 cm^3
• Polarizability: 36.955246 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -3.0
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 4