3-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 517130
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: c12c(noc1CCN(C2)CC1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)CC1CCCO1
• InChI: InChI=1S/C17H19ClN2O2/c18-13-5-3-12(4-6-13)17-15-11-20(8-7-16(15)22-19-17)10-14-2-1-9-21-14/h3-6,14H,1-2,7-11H2
• InChIKey: BAKSGHMQCJALGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(4-chlorophenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64119047
• LogD (pH = 7.4): 2.3999164
• Log P: 3.0660856
• Molar Refractivity: 87.1639 cm^3
• Polarizability: 34.53606 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -2.36
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3