3-({7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 339836
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: n1(c(=O)oc2c1cccc2)CC1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)cc1c(c2)cn[nH]1
• InChI: InChI=1S/C18H14N4O3/c23-17-6-11(9-22-15-3-1-2-4-16(15)25-18(22)24)12-5-10-8-19-21-13(10)7-14(12)20-17/h1-5,7-8,11H,6,9H2,(H,19,21)(H,20,23)
• InChIKey: ZINSYBPXKZDOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({7-oxo-1H,5H,6H,8H-pyrido[3,2-f]indazol-5-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4822235
• LogD (pH = 7.4): 1.4822338
• Log P: 1.4822447
• Molar Refractivity: 91.7201 cm^3
• Polarizability: 35.04417 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.44
• Polar Surface Area: 92.92 Å^2
• Rotatable Bonds: 2