5-cyclopropyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 503753
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: o1c(nnc1C1CC1)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H19N3O3/c1-10(17-16-19-18-15(22-16)11-3-4-11)12-5-6-13-14(9-12)21-8-2-7-20-13/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: HWIKFTWOJYBQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7287058
• LogD (pH = 7.4): 1.7280114
• Log P: 1.7287151
• Molar Refractivity: 83.3448 cm^3
• Polarizability: 30.75343 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.87
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 4