2-(3-fluoro-4-hydroxyphenyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 705510
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H16FN3O2S/c1-11-4-2-3-5-13(11)10-17-21-22-18(25-17)20-16(24)9-12-6-7-15(23)14(19)8-12/h2-8,23H,9-10H2,1H3,(H,20,22,24)
• InChIKey: VTSFRUTVKLRKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-(3-fluoro-4-hydroxyphenyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-(3-fluoro-4-hydroxyphenyl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.402375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.814015
• LogD (pH = 7.4): 3.77368
• Log P: 3.8145547
• Molar Refractivity: 96.8485 cm^3
• Polarizability: 35.16636 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -3.92
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5