(2R,6R)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 355691
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1c(onc1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-11-14(12(2)26-20-11)7-21-8-15-13-5-4-6-16(24-3)17(13)25-10-19(15,9-21)18(22)23/h4-6,15H,7-10H2,1-3H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: VKQRNRGCONPHLW-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-10-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-1,2-oxazol-4-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.283252
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3593568
• LogD (pH = 7.4): -1.3669585
• Log P: -1.358137
• Molar Refractivity: 94.9182 cm^3
• Polarizability: 36.153084 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.96
• LOG S: -5.56
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 4