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

• ChemBase ID: 316621
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)Cc2ccc(c(c2)OC)OC)C)ccc1OC
• InChI: InChI=1S/C23H29N3O5/c1-26(11-10-16-6-8-18(27-2)20(12-16)29-4)15-23-24-22(25-31-23)14-17-7-9-19(28-3)21(13-17)30-5/h6-9,12-13H,10-11,14-15H2,1-5H3
• InChIKey: UMHCLODJRXUHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2288086
• Log P: 3.4259245
• Molar Refractivity: 119.1105 cm^3
• Polarizability: 45.28632 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7616421

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -2.52
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 0