(2R)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 394151
• Molecular Formular: C17H17N3O6
• Molecular Mass: 359.33338
• Monoisotopic Mass: 359.11173528
• SMILES: c1(C(=O)N2[C@@H](C(=O)N)CCC2)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O6/c18-16(21)12-2-1-5-20(12)17(22)11-7-24-15(19-11)8-23-10-3-4-13-14(6-10)26-9-25-13/h3-4,6-7,12H,1-2,5,8-9H2,(H2,18,21)/t12-/m1/s1
• InChIKey: FKOMDHYYRPHOCG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15097617
• LogD (pH = 7.4): 0.1509762
• Log P: 0.15097617
• Molar Refractivity: 86.63 cm^3
• Polarizability: 33.59643 Å^3
• Polar Surface Area: 117.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.95
• LOG S: -1.47
• Polar Surface Area: 117.12 Å^2
• Rotatable Bonds: 5