1-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylpyrrolidin-2-one

• ChemBase ID: 562357
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)CN2C(=O)C(CC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(o1)cccc2)CN1CCC(C1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-13-6-9-22(19(13)24)12-17(23)21-10-7-14(8-11-21)18-20-15-4-2-3-5-16(15)25-18/h2-5,13-14H,6-12H2,1H3
• InChIKey: UDMFOIYRZGDHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylpyrrolidin-2-one
• Synonyms: 1-{2-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-methyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478481
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0448316
• LogD (pH = 7.4): 1.0448323
• Log P: 1.0448323
• Molar Refractivity: 92.3313 cm^3
• Polarizability: 36.884357 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.69
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3