2-fluoro-6-methoxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}benzamide

• ChemBase ID: 688330
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)Nc1nnc(s1)Cc1ccccc1C)F
• InChI: InChI=1S/C18H16FN3O2S/c1-11-6-3-4-7-12(11)10-15-21-22-18(25-15)20-17(23)16-13(19)8-5-9-14(16)24-2/h3-9H,10H2,1-2H3,(H,20,22,23)
• InChIKey: OODOWPVQRFFBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methoxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}benzamide
• IUPAC Traditional name: 2-fluoro-6-methoxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}benzamide
• Synonyms: 2-fluoro-6-methoxy-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.477494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9798484
• LogD (pH = 7.4): 3.9471977
• Log P: 3.9802833
• Molar Refractivity: 97.2794 cm^3
• Polarizability: 35.216896 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.63
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5