3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 632933
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCn1c(=O)oc2c1cccc2)cccc3
• InChI: InChI=1S/C21H22N2O4/c24-13-21-12-22(11-16(21)15-5-1-3-7-18(15)26-14-21)9-10-23-17-6-2-4-8-19(17)27-20(23)25/h1-8,16,24H,9-14H2/t16-,21-/m1/s1
• InChIKey: LNIKRFCVEXALQM-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -3.1

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.978046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8304027
• LogD (pH = 7.4): 0.9363708
• Log P: 1.6612487
• Molar Refractivity: 100.1278 cm^3
• Polarizability: 38.926197 Å^3
• Polar Surface Area: 62.24 Å^2