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

• ChemBase ID: 631139
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C24H30N4O3/c1-27(12-13-28-11-10-19-6-4-5-7-20(19)16-28)17-24-25-23(26-31-24)15-18-8-9-21(29-2)22(14-18)30-3/h4-9,14H,10-13,15-17H2,1-3H3
• InChIKey: ZBEGEYCCSWGFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amine
• IUPAC Traditional name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7799794
• LogD (pH = 7.4): 2.6177282
• Log P: 3.5765479
• Molar Refractivity: 122.7578 cm^3
• Polarizability: 46.55115 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.36
• LOG S: -1.97
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 7