1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase ID: 846644
• Molecular Formular: C15H17FN4O2S
• Molecular Mass: 336.3844832
• Monoisotopic Mass: 336.10562502
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C15H17FN4O2S/c16-12-3-1-2-11(6-12)7-13-8-20(4-5-22-13)14(21)9-23-15-17-10-18-19-15/h1-3,6,10,13H,4-5,7-9H2,(H,17,18,19)
• InChIKey: QVCSTUKOCHIDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• Synonyms: 2-(3-fluorobenzyl)-4-[(1H-1,2,4-triazol-3-ylthio)acetyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.06186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7019517
• LogD (pH = 7.4): 1.6929082
• Log P: 1.7020751
• Molar Refractivity: 87.8009 cm^3
• Polarizability: 32.73487 Å^3
• Polar Surface Area: 71.11 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: 2.08
• LOG S: -3.43
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5