methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 580513
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(nc(on1)CN(CCC1OCCCC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CCC1CCCCO1
• InChI: InChI=1S/C23H33N3O2/c1-18-8-10-19(11-9-18)23(13-4-5-14-23)22-24-21(28-25-22)17-26(2)15-12-20-7-3-6-16-27-20/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: DQHZWRJAAWYWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(tetrahydro-2H-pyran-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.46404
• LogD (pH = 7.4): 4.858156
• Log P: 5.01656
• Molar Refractivity: 123.6221 cm^3
• Polarizability: 43.25008 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.56
• LOG S: -4.52
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7