N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 666103
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(nc(sc1C)C)C(NC(=O)CCc1nnc(o1)CCCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-14(21-15(2)28-16(3)23-21)22-18(26)12-13-20-25-24-19(27-20)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,22,26)
• InChIKey: HGHVBZYSBQDGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.964998
• LogD (pH = 7.4): 2.9682732
• Log P: 2.9683158
• Molar Refractivity: 110.6908 cm^3
• Polarizability: 41.725323 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -6.25
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9