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

• ChemBase ID: 723383
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc2c(c1)oc(n2)C)cccc3
• InChI: InChI=1S/C21H20N2O4/c1-13-22-17-7-6-14(8-19(17)27-13)20(25)23-9-16-15-4-2-3-5-18(15)26-12-21(16,10-23)11-24/h2-8,16,24H,9-12H2,1H3/t16-,21-/m1/s1
• InChIKey: UHAKJWZVHCVVEN-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1878281
• LogD (pH = 7.4): 1.1878339
• Log P: 1.187834
• Molar Refractivity: 98.7642 cm^3
• Polarizability: 38.90445 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: 1.31
• LOG S: -2.98
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2