2-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 773058
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(nc(no1)c1cc2nc[nH]c2cc1)C1(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C20H19N5O/c1-25(2)20(10-14-5-3-4-6-15(14)11-20)19-23-18(24-26-19)13-7-8-16-17(9-13)22-12-21-16/h3-9,12H,10-11H2,1-2H3,(H,21,22)
• InChIKey: YLACYZAHRDDRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-1,3-dihydroinden-2-amine
• Synonyms: 2-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-2-indanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90833807
• LogD (pH = 7.4): 2.9368706
• Log P: 3.6698613
• Molar Refractivity: 111.2526 cm^3
• Polarizability: 39.496624 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -3.72
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3