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

• ChemBase ID: 482883
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12c(noc1CCN(C2)Cc1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: n1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O3/c1-2-17-18(24-12-23-17)9-14(1)19-15-11-22(8-5-16(15)25-21-19)10-13-3-6-20-7-4-13/h1-4,6-7,9H,5,8,10-12H2
• InChIKey: KYALFLSHORQUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(4-pyridinylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29479563
• LogD (pH = 7.4): 1.8818227
• Log P: 2.173486
• Molar Refractivity: 92.327 cm^3
• Polarizability: 36.496418 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.01
• LOG S: -1.59
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3