(1S,9S)-11-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 664284
• Molecular Formular: C26H25N3O2
• Molecular Mass: 411.4956
• Monoisotopic Mass: 411.19467706
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4cc5c(cc4)cccc5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H25N3O2/c1-17-23(27-26(31-17)21-10-9-19-5-2-3-6-20(19)12-21)16-28-13-18-11-22(15-28)24-7-4-8-25(30)29(24)14-18/h2-10,12,18,22H,11,13-16H2,1H3
• InChIKey: UGTLXACZPAHVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9S)-11-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49528283
• LogD (pH = 7.4): 2.2677803
• Log P: 3.0648391
• Molar Refractivity: 133.7243 cm^3
• Polarizability: 48.060223 Å^3
• Polar Surface Area: 49.58 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: 3.43
• LOG S: -3.98
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3