N-(dimethyl-1,2-oxazol-4-yl)-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 331040
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Nc2c(onc2C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C17H18FN5O2/c1-9-15(10(2)25-22-9)21-17(24)23-7-3-4-14(23)16-19-12-6-5-11(18)8-13(12)20-16/h5-6,8,14H,3-4,7H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: UATSNAMUORTKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-2-(5-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7555878
• LogD (pH = 7.4): 1.8627701
• Log P: 1.8645931
• Molar Refractivity: 90.9271 cm^3
• Polarizability: 34.264706 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.72
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2