1-[(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 679016
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-18-23(17-27-13-10-19(11-14-27)16-28-12-4-7-24(28)29)26-25(30-18)22-9-8-20-5-2-3-6-21(20)15-22/h2-3,5-6,8-9,15,19H,4,7,10-14,16-17H2,1H3
• InChIKey: OYIXROXWXRXKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8507593
• LogD (pH = 7.4): 2.5730083
• Log P: 3.0931184
• Molar Refractivity: 128.925 cm^3
• Polarizability: 47.423298 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -3.65
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5