N-(5-acetamido-2-fluorophenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase ID: 598713
• Molecular Formular: C16H21FN4O3
• Molecular Mass: 336.3613432
• Monoisotopic Mass: 336.15976877
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)ccc2F)CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C16H21FN4O3/c1-11(22)18-12-2-3-14(17)15(8-12)19-16(23)21-9-13(10-21)20-4-6-24-7-5-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: CCDQSEAJTNEPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-fluorophenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-fluorophenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-fluorophenyl]-3-morpholin-4-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.299058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10417833
• LogD (pH = 7.4): 0.38836023
• Log P: 0.39356127
• Molar Refractivity: 89.2653 cm^3
• Polarizability: 32.79579 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.78
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3