2-(dimethyl-1,2-oxazol-4-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 681450
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(C2N(C(=O)Nc3cc4oc(=O)[nH]c4cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=c1oc2c([nH]1)ccc(c2)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H18N4O4/c1-9-15(10(2)25-20-9)13-4-3-7-21(13)16(22)18-11-5-6-12-14(8-11)24-17(23)19-12/h5-6,8,13H,3-4,7H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: LMMPICGDNHAGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(3,5-dimethylisoxazol-4-yl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5685782
• LogD (pH = 7.4): 1.5655332
• Log P: 1.5686581
• Molar Refractivity: 92.6043 cm^3
• Polarizability: 33.319332 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -2.75
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 2