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

• ChemBase ID: 591421
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: c12c(noc1CCN(C2)Cc1sc(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(s1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O3S/c1-12-2-4-14(25-12)9-21-7-6-16-15(10-21)19(20-24-16)13-3-5-17-18(8-13)23-11-22-17/h2-5,8H,6-7,9-11H2,1H3
• InChIKey: COJANRBKMPAFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methylthiophen-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-methylthiophen-2-yl)methyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-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): 1.4564055
• LogD (pH = 7.4): 3.2233613
• Log P: 3.9499006
• Molar Refractivity: 96.4301 cm^3
• Polarizability: 37.810966 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: 3.88
• LOG S: -3.12
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3