2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 341469
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: n1c(oc2c1cc(C(=O)NCCCN1C(=O)CCC1)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H20FN3O3/c22-16-5-1-4-15(12-16)21-24-17-13-14(7-8-18(17)28-21)20(27)23-9-3-11-25-10-2-6-19(25)26/h1,4-5,7-8,12-13H,2-3,6,9-11H2,(H,23,27)
• InChIKey: XUDAHTGUCJFEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.094155
• LogD (pH = 7.4): 2.0941556
• Log P: 2.0941556
• Molar Refractivity: 112.0672 cm^3
• Polarizability: 39.969006 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.39
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6