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3-ethyl-1-(5-fluoro-2-methoxyphenyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

ChemBase ID: 321534
Molecular Formular: C14H19FN2O4
Molecular Mass: 298.3100632
Monoisotopic Mass: 298.13288532
SMILES and InChIs

SMILES:
C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(ccc1OC)F
Canonical SMILES:
CCN(C(=O)Nc1cc(F)ccc1OC)[C@H]1COC[C@@H]1O
InChI:
InChI=1S/C14H19FN2O4/c1-3-17(11-7-21-8-12(11)18)14(19)16-10-6-9(15)4-5-13(10)20-2/h4-6,11-12,18H,3,7-8H2,1-2H3,(H,16,19)/t11-,12-/m0/s1
InChIKey:
URQLFSMMVOCKTB-RYUDHWBXSA-N

Cite this record

CBID:321534 http://www.chembase.cn/molecule-321534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1-(5-fluoro-2-methoxyphenyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
IUPAC Traditional name
3-ethyl-1-(5-fluoro-2-methoxyphenyl)-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
Synonyms
N-ethyl-N'-(5-fluoro-2-methoxyphenyl)-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11165108 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.549946  H Acceptors
H Donor LogD (pH = 5.5) 0.8775327 
LogD (pH = 7.4) 0.8775039  Log P 0.8775331 
Molar Refractivity 75.5265 cm3 Polarizability 28.445143 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.97  LOG S -2.2 
Polar Surface Area 71.03 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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