4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide

• ChemBase ID: 445002
• Molecular Formular: C17H19FN4O3S
• Molecular Mass: 378.4211632
• Monoisotopic Mass: 378.11618971
• SMILES: c1(scnn1)NC(=O)CCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nncs1)CCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3S/c18-13-3-1-2-12(8-13)9-14-10-22(6-7-25-14)16(24)5-4-15(23)20-17-21-19-11-26-17/h1-3,8,11,14H,4-7,9-10H2,(H,20,21,23)
• InChIKey: RBYAHFWYBFDSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
• IUPAC Traditional name: 4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
• Synonyms: 4-[2-(3-fluorobenzyl)-4-morpholinyl]-4-oxo-N-1,3,4-thiadiazol-2-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.341388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.132621
• LogD (pH = 7.4): 1.1321554
• Log P: 1.1326274
• Molar Refractivity: 96.5631 cm^3
• Polarizability: 35.62071 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6