2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 570699
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c12c(noc1CCN(C2)CC(=O)NCc1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)NCc1ccco1
• InChI: InChI=1S/C20H19N3O5/c24-19(21-9-14-2-1-7-25-14)11-23-6-5-16-15(10-23)20(22-28-16)13-3-4-17-18(8-13)27-12-26-17/h1-4,7-8H,5-6,9-12H2,(H,21,24)
• InChIKey: BDIDTJFEXREPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6266452
• LogD (pH = 7.4): 1.323495
• Log P: 1.3461218
• Molar Refractivity: 99.6783 cm^3
• Polarizability: 39.18083 Å^3
• Polar Surface Area: 89.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -3.35
• Polar Surface Area: 89.97 Å^2
• Rotatable Bonds: 5