5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one

• ChemBase ID: 472403
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)CCC2(NC(=O)CC2)CC)CCC1
• Canonical SMILES: CCC1(CCC(=O)N1)CCC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-2-21(11-9-18(25)23-21)12-10-19(26)24-13-5-6-15(14-24)20-22-16-7-3-4-8-17(16)27-20/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,23,25)
• InChIKey: ROFUEKHENPGODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one
• Synonyms: 5-{3-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-ethyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8226163
• LogD (pH = 7.4): 1.8226175
• Log P: 1.8226175
• Molar Refractivity: 100.9929 cm^3
• Polarizability: 40.56485 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.94
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4