N-[3-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-4-fluorophenyl]acetamide

• ChemBase ID: 748288
• Molecular Formular: C16H20FN5O3
• Molecular Mass: 349.3601032
• Monoisotopic Mass: 349.15501775
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1F)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1F)NC(=O)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H20FN5O3/c1-4-14-20-21-15(25-14)9-22(5-2)16(24)19-13-8-11(18-10(3)23)6-7-12(13)17/h6-8H,4-5,9H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: HVGFKPYKFOBYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-4-fluorophenyl]acetamide
• IUPAC Traditional name: N-[3-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-4-fluorophenyl]acetamide
• Synonyms: N-{3-[({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2790365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6646622
• LogD (pH = 7.4): 0.6646084
• Log P: 0.6646629
• Molar Refractivity: 93.1519 cm^3
• Polarizability: 33.033363 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -2.99
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6