3-(4-chlorophenyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 356183
• Molecular Formular: C21H17ClN2O3
• Molecular Mass: 380.82428
• Monoisotopic Mass: 380.09277009
• SMILES: c12c(noc2CCN(C(=O)C2Oc3c(C2)cccc3)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H17ClN2O3/c22-15-7-5-13(6-8-15)20-16-12-24(10-9-18(16)27-23-20)21(25)19-11-14-3-1-2-4-17(14)26-19/h1-8,19H,9-12H2
• InChIKey: NYARMKLLVVTLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(4-chlorophenyl)-5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6479645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.643139
• LogD (pH = 7.4): 3.6431391
• Log P: 3.6431391
• Molar Refractivity: 102.1974 cm^3
• Polarizability: 40.191505 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -4.35
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2