3-acetamido-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 341965
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C14H16N4O4/c1-8(19)15-10-4-5-18(7-10)13(20)16-9-2-3-11-12(6-9)22-14(21)17-11/h2-3,6,10H,4-5,7H2,1H3,(H,15,19)(H,16,20)(H,17,21)
• InChIKey: MGKHHLQDVDAYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-acetamido-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3468313
• LogD (pH = 7.4): -0.34991562
• Log P: -0.34679174
• Molar Refractivity: 79.5575 cm^3
• Polarizability: 29.130507 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.72
• LOG S: -2.11
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 2