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

• ChemBase ID: 391111
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4ccc(C(=O)OC)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H25N3O4/c1-15-20(25-23(31-15)17-6-8-18(9-7-17)24(29)30-2)14-26-11-16-10-19(13-26)21-4-3-5-22(28)27(21)12-16/h3-9,16,19H,10-14H2,1-2H3
• InChIKey: OQPVKKSNBJBEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.0788393
• Molar Refractivity: 129.2994 cm^3
• Polarizability: 44.935795 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47428584
• LogD (pH = 7.4): 1.2973398

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -3.14
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0