3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-indazole

• ChemBase ID: 337498
• Molecular Formular: C21H16N4O4
• Molecular Mass: 388.37614
• Monoisotopic Mass: 388.11715501
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2c(noc2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N4O4/c26-21(20-13-3-1-2-4-15(13)22-23-20)25-8-7-16-14(10-25)19(24-29-16)12-5-6-17-18(9-12)28-11-27-17/h1-6,9H,7-8,10-11H2,(H,22,23)
• InChIKey: UGLSNXLMDTZLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-indazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4566572
• LogD (pH = 7.4): 2.4559836
• Log P: 2.4566662
• Molar Refractivity: 104.4561 cm^3
• Polarizability: 41.26562 Å^3
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -2.93
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 2