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

• ChemBase ID: 842127
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(nc(on1)CN(C(C)C)CCOC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)24(13-14-25-4)15-19-22-20(23-26-19)21(11-5-6-12-21)18-9-7-17(3)8-10-18/h7-10,16H,5-6,11-15H2,1-4H3
• InChIKey: GISXODMCMOHVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amine
• IUPAC Traditional name: isopropyl(2-methoxyethyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: N-(2-methoxyethyl)-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4400156
• LogD (pH = 7.4): 4.73014
• Log P: 4.8477597
• Molar Refractivity: 116.1119 cm^3
• Polarizability: 40.29521 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.16
• LOG S: -3.07
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6