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2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetic acid

ChemBase ID: 450162
Molecular Formular: C16H19NO6
Molecular Mass: 321.32516
Monoisotopic Mass: 321.12123733
SMILES and InChIs

SMILES:
C(=O)(N1C(CC(=O)O)COCC1)c1oc(C#CC(O)(C)C)cc1
Canonical SMILES:
OC(=O)CC1COCCN1C(=O)c1ccc(o1)C#CC(O)(C)C
InChI:
InChI=1S/C16H19NO6/c1-16(2,21)6-5-12-3-4-13(23-12)15(20)17-7-8-22-10-11(17)9-14(18)19/h3-4,11,21H,7-10H2,1-2H3,(H,18,19)
InChIKey:
FGDILEYBJMEXHF-UHFFFAOYSA-N

Cite this record

CBID:450162 http://www.chembase.cn/molecule-450162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetic acid
IUPAC Traditional name
{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetic acid
Synonyms
{4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-morpholinyl}acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.805719  H Acceptors
H Donor LogD (pH = 5.5) -1.4852778 
LogD (pH = 7.4) -3.0483527  Log P 0.2113946 
Molar Refractivity 78.2317 cm3 Polarizability 30.445124 Å3
Polar Surface Area 100.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.36  LOG S -1.85 
Polar Surface Area 100.21 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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