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2-(4-{3-[(3-ethylphenyl)carbamoyl]propanoyl}morpholin-3-yl)acetic acid

ChemBase ID: 321159
Molecular Formular: C18H24N2O5
Molecular Mass: 348.39356
Monoisotopic Mass: 348.16852188
SMILES and InChIs

SMILES:
N1(C(=O)CCC(=O)Nc2cc(ccc2)CC)C(CC(=O)O)COCC1
Canonical SMILES:
CCc1cccc(c1)NC(=O)CCC(=O)N1CCOCC1CC(=O)O
InChI:
InChI=1S/C18H24N2O5/c1-2-13-4-3-5-14(10-13)19-16(21)6-7-17(22)20-8-9-25-12-15(20)11-18(23)24/h3-5,10,15H,2,6-9,11-12H2,1H3,(H,19,21)(H,23,24)
InChIKey:
NSGWCOAIKSBBAX-UHFFFAOYSA-N

Cite this record

CBID:321159 http://www.chembase.cn/molecule-321159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{3-[(3-ethylphenyl)carbamoyl]propanoyl}morpholin-3-yl)acetic acid
IUPAC Traditional name
(4-{3-[(3-ethylphenyl)carbamoyl]propanoyl}morpholin-3-yl)acetic acid
Synonyms
(4-{4-[(3-ethylphenyl)amino]-4-oxobutanoyl}morpholin-3-yl)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 4.0567093  H Acceptors
H Donor LogD (pH = 5.5) -0.26463792 
LogD (pH = 7.4) -1.9351648  Log P 1.1904812 
Molar Refractivity 92.6008 cm3 Polarizability 35.294224 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.19  LOG S -3.61 
Polar Surface Area 95.94 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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