N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase ID: 518045
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1c(noc1CN(C1CCCCC1)CC#C)c1cc2c(OCO2)cc1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3/c1-2-10-22(15-6-4-3-5-7-15)12-18-20-19(21-25-18)14-8-9-16-17(11-14)24-13-23-16/h1,8-9,11,15H,3-7,10,12-13H2
• InChIKey: SBZICOBECDDUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9577724
• LogD (pH = 7.4): 3.562967
• Log P: 3.873135
• Molar Refractivity: 104.3162 cm^3
• Polarizability: 36.295708 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.71
• LOG S: -2.6
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6