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

• ChemBase ID: 831504
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: n1c(oc(n1)CCC(=O)NC1Cc2c(C1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O4/c25-19(22-16-9-13-3-1-2-4-14(13)10-16)7-8-20-23-24-21(28-20)15-5-6-17-18(11-15)27-12-26-17/h1-6,11,16H,7-10,12H2,(H,22,25)
• InChIKey: XDIHSYCPOFQOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.08014
• LogD (pH = 7.4): 2.08014
• Log P: 2.08014
• Molar Refractivity: 112.2524 cm^3
• Polarizability: 39.31285 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -4.78
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5