methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase ID: 380039
• Molecular Formular: C14H14N4OS
• Molecular Mass: 286.35216
• Monoisotopic Mass: 286.08883209
• SMILES: n1c(noc1CN(Cc1sccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H14N4OS/c1-18(9-11-5-4-8-20-11)10-13-16-14(17-19-13)12-6-2-3-7-15-12/h2-8H,9-10H2,1H3
• InChIKey: LUPHYVHUZJGRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• Synonyms: N-methyl-1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5912731
• LogD (pH = 7.4): 2.910091
• Log P: 3.0376272
• Molar Refractivity: 88.9285 cm^3
• Polarizability: 30.12719 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -2.45
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5