2-(5-chloro-2-ethoxyphenyl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 323104
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: c1(C(N2CCOCC2)C(=O)O)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(C(=O)O)N1CCOCC1)Cl
• InChI: InChI=1S/C14H18ClNO4/c1-2-20-12-4-3-10(15)9-11(12)13(14(17)18)16-5-7-19-8-6-16/h3-4,9,13H,2,5-8H2,1H3,(H,17,18)
• InChIKey: ZIDXXCMFTFMQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: (5-chloro-2-ethoxyphenyl)(morpholin-4-yl)acetic acid
• Synonyms: (5-chloro-2-ethoxyphenyl)(morpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.686871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42458698
• LogD (pH = 7.4): -1.0854894
• Log P: 1.2977287
• Molar Refractivity: 75.5217 cm^3
• Polarizability: 29.658272 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -5.59
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5