2-(4-{[4-(difluoromethoxy)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 727307
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C14H17F2NO4/c15-14(16)21-12-3-1-10(2-4-12)8-17-5-6-20-9-11(17)7-13(18)19/h1-4,11,14H,5-9H2,(H,18,19)
• InChIKey: FPYLANIJDCVZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[4-(difluoromethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• Synonyms: {4-[4-(difluoromethoxy)benzyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2268958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3952001
• LogD (pH = 7.4): -0.7523558
• Log P: -0.39344448
• Molar Refractivity: 70.6015 cm^3
• Polarizability: 27.334494 Å^3
• Polar Surface Area: 59.0 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: 1.02
• LOG S: -4.34
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5