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

• ChemBase ID: 326904
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1c(oc2c1cc(C(=O)NCCCN1C(=O)CCC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21-8-4-12-25(21)13-5-11-23-22(27)17-9-10-19-18(15-17)24-20(28-19)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,15H,4-5,8,11-14H2,(H,23,27)
• InChIKey: CAGARFUMAFZKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5008545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8840868
• LogD (pH = 7.4): 1.8840878
• Log P: 1.8840879
• Molar Refractivity: 105.9118 cm^3
• Polarizability: 41.382854 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.44
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7