4-[3-(morpholin-4-yl)phenoxy]oxane-4-carboxylic acid

• ChemBase ID: 355253
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: C1(C(=O)O)(Oc2cc(N3CCOCC3)ccc2)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)Oc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C16H21NO5/c18-15(19)16(4-8-20-9-5-16)22-14-3-1-2-13(12-14)17-6-10-21-11-7-17/h1-3,12H,4-11H2,(H,18,19)
• InChIKey: GEXFMJWPEVNNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(morpholin-4-yl)phenoxy]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(morpholin-4-yl)phenoxy]oxane-4-carboxylic acid
• Synonyms: 4-(3-morpholin-4-ylphenoxy)tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.776337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35313615
• LogD (pH = 7.4): -1.9008896
• Log P: 1.3724345
• Molar Refractivity: 80.6242 cm^3
• Polarizability: 31.056498 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -1.73
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5