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

• ChemBase ID: 506105
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: c1(nc(on1)CN(CCc1cc(c(cc1)OC)OC)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)C2(CCCC2)c2ccc(cc2)C)C)ccc1OC
• InChI: InChI=1S/C26H33N3O3/c1-19-7-10-21(11-8-19)26(14-5-6-15-26)25-27-24(32-28-25)18-29(2)16-13-20-9-12-22(30-3)23(17-20)31-4/h7-12,17H,5-6,13-16,18H2,1-4H3
• InChIKey: CTOIXKUPEQGDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.159532
• LogD (pH = 7.4): 5.6208816
• Log P: 5.8145194
• Molar Refractivity: 138.195 cm^3
• Polarizability: 48.63204 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.97
• LOG S: -4.9
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7