5-{3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one

• ChemBase ID: 701175
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)CCC2(NC(=O)CC2)CC)CC1
• Canonical SMILES: CCC1(CCC(=O)N1)CCC(=O)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-2-21(11-7-18(25)23-21)12-8-19(26)24-13-9-15(10-14-24)20-22-16-5-3-4-6-17(16)27-20/h3-6,15H,2,7-14H2,1H3,(H,23,25)
• InChIKey: QYHNEVQVMOXMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-ethylpyrrolidin-2-one
• Synonyms: 5-{3-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-ethyl-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.26
• LOG S: -2.91
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.6667088
• LogD (pH = 7.4): 1.66671
• Log P: 1.6667101
• Molar Refractivity: 101.1469 cm^3
• Polarizability: 40.564922 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.019941
• H Acceptors: 3
• H Donor: 1