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

• ChemBase ID: 657446
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1c(oc2c1cc(C(=O)NCCN1C(=O)CCC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20-7-4-11-24(20)12-10-22-21(26)16-8-9-18-17(14-16)23-19(27-18)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,14H,4,7,10-13H2,(H,22,26)
• InChIKey: ZUJGYMSTCHCRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8241272
• LogD (pH = 7.4): 1.8241282
• Log P: 1.8241282
• Molar Refractivity: 101.0464 cm^3
• Polarizability: 39.541275 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: 2.51
• LOG S: -4.04
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6