4-[(2-fluoro-5-methoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase ID: 494773
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: C1(C(=O)N)CN(Cc2c(ccc(c2)OC)F)CCO1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC(C1)C(=O)N)F
• InChI: InChI=1S/C13H17FN2O3/c1-18-10-2-3-11(14)9(6-10)7-16-4-5-19-12(8-16)13(15)17/h2-3,6,12H,4-5,7-8H2,1H3,(H2,15,17)
• InChIKey: RIOHIRDBVJXIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluoro-5-methoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC Traditional name: 4-[(2-fluoro-5-methoxyphenyl)methyl]morpholine-2-carboxamide
• Synonyms: 4-(2-fluoro-5-methoxybenzyl)morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12335279
• LogD (pH = 7.4): 0.5546501
• Log P: 0.56416976
• Molar Refractivity: 68.0069 cm^3
• Polarizability: 26.319542 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.49
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4