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

• ChemBase ID: 363537
• Molecular Formular: C22H18N4O4
• Molecular Mass: 402.40272
• Monoisotopic Mass: 402.13280508
• SMILES: n1c(oc(n1)CCC(=O)NCc1cc2c(nccc2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)cccn2)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H18N4O4/c27-20(24-12-14-3-5-17-15(10-14)2-1-9-23-17)7-8-21-25-26-22(30-21)16-4-6-18-19(11-16)29-13-28-18/h1-6,9-11H,7-8,12-13H2,(H,24,27)
• InChIKey: GDTSULQFLFYMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(6-quinolinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.84081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8131355
• LogD (pH = 7.4): 1.848999
• Log P: 1.849478
• Molar Refractivity: 118.4389 cm^3
• Polarizability: 42.95525 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.8
• LOG S: -4.61
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 6