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

• ChemBase ID: 653011
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C22H23FN4O3/c1-27(12-17-11-15-10-16(23)5-6-18(15)24-17)13-22-25-21(26-30-22)9-14-4-7-19(28-2)20(8-14)29-3/h4-8,10-11,24H,9,12-13H2,1-3H3
• InChIKey: ZXBYNQXPJJVOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9037125
• LogD (pH = 7.4): 3.6587834
• Log P: 3.6855903
• Molar Refractivity: 112.6095 cm^3
• Polarizability: 43.325424 Å^3
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -4.01
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 6