3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase ID: 564035
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O2S/c1-15(13-17-5-4-12-29-17)24-20(27)9-11-22-26-25-21(28-22)10-8-16-14-23-19-7-3-2-6-18(16)19/h2-7,12,14-15,23H,8-11,13H2,1H3,(H,24,27)
• InChIKey: KKIGPJWOHIHSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• Synonyms: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1626723
• LogD (pH = 7.4): 3.1626723
• Log P: 3.1626723
• Molar Refractivity: 114.6733 cm^3
• Polarizability: 44.256058 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -6.02
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 9