3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]propanamide

• ChemBase ID: 551432
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: n1c(oc(n1)CCC(=O)NC(Cc1nc(ccc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1cccc(n1)C)NC(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c1-13-4-3-5-16(22-13)10-14(2)23-19(26)8-9-20-24-25-21(29-20)15-6-7-17-18(11-15)28-12-27-17/h3-7,11,14H,8-10,12H2,1-2H3,(H,23,26)
• InChIKey: QEBXZDWERAOIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1542318
• LogD (pH = 7.4): 1.3376418
• Log P: 1.3405807
• Molar Refractivity: 115.5482 cm^3
• Polarizability: 40.91987 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.29
• LOG S: -4.45
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7