8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 782175
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-5-3-6-16(11-14)18-22-17(15(2)25-18)12-23-9-4-7-20(8-10-23)13-21-19(24)26-20/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: ZKWVTYAVJVNIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.018172443
• LogD (pH = 7.4): 1.7557389
• Log P: 2.5946808
• Molar Refractivity: 109.0948 cm^3
• Polarizability: 38.654034 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -3.52
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3