N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 830705
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(nnc(o1)CCC(=O)NCCN1c2c(CCC1)cccc2)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccsc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c25-18(7-8-19-22-23-20(26-19)16-9-13-27-14-16)21-10-12-24-11-3-5-15-4-1-2-6-17(15)24/h1-2,4,6,9,13-14H,3,5,7-8,10-12H2,(H,21,25)
• InChIKey: APJXBELWMBPEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4718947
• LogD (pH = 7.4): 2.5181577
• Log P: 2.5187805
• Molar Refractivity: 117.6721 cm^3
• Polarizability: 40.268185 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.54
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7