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

• ChemBase ID: 606026
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• 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/C20H23N3O5/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/h3-4,8,14H,1-2,5-7,9-12H2,(H,21,24)
• InChIKey: BSEMOQZZTAYMPI-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-(oxolan-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-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723723
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.111724116
• LogD (pH = 7.4): 0.9463562
• Log P: 0.9799911
• Molar Refractivity: 100.9295 cm^3
• Polarizability: 40.053337 Å^3
• Polar Surface Area: 86.06 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: 0.93
• LOG S: -2.8
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 5