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

• ChemBase ID: 388785
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4ccc(cc4)OCC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-3-29-20-9-7-18(8-10-20)24-25-21(16(2)30-24)15-26-12-17-11-19(14-26)22-5-4-6-23(28)27(22)13-17/h4-10,17,19H,3,11-15H2,1-2H3
• InChIKey: OSXRVAVYAKYVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[2-(4-ethoxyphenyl)-5-methyl-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-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9R)-11-{[2-(4-ethoxyphenyl)-5-methyl-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: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2956366
• LogD (pH = 7.4): 1.4768884
• Log P: 2.274499
• Molar Refractivity: 128.4859 cm^3
• Polarizability: 44.866207 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -3.14
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3