2-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 546242
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C16H12N2O2/c1-10-17-12(9-20-10)8-18-14-7-3-5-11-4-2-6-13(15(11)14)16(18)19/h2-7,9H,8H2,1H3
• InChIKey: ZEEULAMVKOEPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]benzo[cd]indol-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8163221
• LogD (pH = 7.4): 1.8163286
• Log P: 1.8163288
• Molar Refractivity: 74.3401 cm^3
• Polarizability: 29.297213 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -2.35
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2