1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethan-1-amine

• ChemBase ID: 225043
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(Cc1ccccc1)N
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)C(Cc1ccccc1)N
• InChI: InChI=1S/C18H19N3O3/c1-22-15-9-8-13(11-16(15)23-2)17-20-18(24-21-17)14(19)10-12-6-4-3-5-7-12/h3-9,11,14H,10,19H2,1-2H3
• InChIKey: XHOCKURLTQBLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethan-1-amine
• IUPAC Traditional name: 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

Database IDs

• PubChem SID: 164280953
• PubChem CID: 52994442

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4080592
• LogD (pH = 7.4): 2.9613218
• Log P: 3.23017
• Molar Refractivity: 101.9249 cm^3
• Polarizability: 35.473087 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds