N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 474992
• Molecular Formular: C18H19N3O2S2
• Molecular Mass: 373.49236
• Monoisotopic Mass: 373.09186886
• SMILES: s1c(nnc1C)SCC(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S2/c1-13-20-21-18(25-13)24-12-17(22)19-10-9-15(16-8-5-11-23-16)14-6-3-2-4-7-14/h2-8,11,15H,9-10,12H2,1H3,(H,19,22)
• InChIKey: CEKWGUTWFGRSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.568144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6280234
• LogD (pH = 7.4): 2.6280255
• Log P: 2.6280255
• Molar Refractivity: 102.0933 cm^3
• Polarizability: 38.569084 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.82
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8