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

• ChemBase ID: 463521
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O4/c26-20(23-17-11-15-3-1-2-4-16(15)12-17)7-8-21-24-25-22(29-21)10-14-5-6-18-19(9-14)28-13-27-18/h1-6,9,17H,7-8,10-13H2,(H,23,26)
• InChIKey: HXHZORLLOAPRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0127742
• LogD (pH = 7.4): 2.0127745
• Log P: 2.0127745
• Molar Refractivity: 106.3134 cm^3
• Polarizability: 40.39769 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -4.9
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6