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

• ChemBase ID: 757834
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: c1(nc(on1)CN(CCc1cc(c(cc1)OC)OC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)C(c2ccccc2)c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C27H29N3O3/c1-30(17-16-20-14-15-23(31-2)24(18-20)32-3)19-25-28-27(29-33-25)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,26H,16-17,19H2,1-3H3
• InChIKey: QSCBTUKSNLFZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.859995
• LogD (pH = 7.4): 5.319406
• Log P: 5.511902
• Molar Refractivity: 130.8536 cm^3
• Polarizability: 49.824314 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.36
• LOG S: -4.7
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8