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

• ChemBase ID: 698480
• Molecular Formular: C18H15ClN2O3S
• Molecular Mass: 374.8413
• Monoisotopic Mass: 374.04919103
• SMILES: c12c(noc1CCN(C2)Cc1sc(cc1)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc(s1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15ClN2O3S/c19-17-4-2-12(25-17)8-21-6-5-14-13(9-21)18(20-24-14)11-1-3-15-16(7-11)23-10-22-15/h1-4,7H,5-6,8-10H2
• InChIKey: YLXXBZSPJDUEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(5-chlorothiophen-2-yl)methyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(5-chloro-2-thienyl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.653571
• LogD (pH = 7.4): 3.9530246
• Log P: 4.0740805
• Molar Refractivity: 95.3385 cm^3
• Polarizability: 37.99583 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -3.3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3