2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide

• ChemBase ID: 821747
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: s1c(nnc1C)SCC(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C17H18N4O2S2/c1-11-6-7-13-4-3-5-14(16(13)19-11)23-9-8-18-15(22)10-24-17-21-20-12(2)25-17/h3-7H,8-10H2,1-2H3,(H,18,22)
• InChIKey: FQVIDPIDILJDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}acetamide
• Synonyms: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6963768
• LogD (pH = 7.4): 1.7002317
• Log P: 1.700281
• Molar Refractivity: 100.0782 cm^3
• Polarizability: 39.31445 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.75
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7