(2R,6R)-4-(dimethyl-1,3-oxazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 712123
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(o3)C)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1oc(nc1C)C)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-10-16(27-11(2)20-10)17(22)21-7-14-13-5-4-12(25-3)6-15(13)26-9-19(14,8-21)18(23)24/h4-6,14H,7-9H2,1-3H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: HPMHSCBVFJITHK-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(dimethyl-1,3-oxazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-(dimethyl-1,3-oxazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0089717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3516473
• LogD (pH = 7.4): -3.0046592
• Log P: 0.14926957
• Molar Refractivity: 93.6832 cm^3
• Polarizability: 35.715645 Å^3
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.06
• LOG S: -3.28
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 3