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N-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide

ChemBase ID: 460140
Molecular Formular: C19H25N3O2
Molecular Mass: 327.4207
Monoisotopic Mass: 327.19467706
SMILES and InChIs

SMILES:
c1(C(=O)NCCC2=CCCN(C2)CCCn2cccc2)occc1
Canonical SMILES:
O=C(c1ccco1)NCCC1=CCCN(C1)CCCn1cccc1
InChI:
InChI=1S/C19H25N3O2/c23-19(18-7-4-15-24-18)20-9-8-17-6-3-12-22(16-17)14-5-13-21-10-1-2-11-21/h1-2,4,6-7,10-11,15H,3,5,8-9,12-14,16H2,(H,20,23)
InChIKey:
FSTQQJWZPACORN-UHFFFAOYSA-N

Cite this record

CBID:460140 http://www.chembase.cn/molecule-460140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide
IUPAC Traditional name
N-(2-{1-[3-(pyrrol-1-yl)propyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)furan-2-carboxamide
Synonyms
N-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)-2-furamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.025849  H Acceptors
H Donor LogD (pH = 5.5) -1.4990617 
LogD (pH = 7.4) -0.18847485  Log P 1.8773994 
Molar Refractivity 96.677 cm3 Polarizability 36.224754 Å3
Polar Surface Area 50.41 Å2
Rotatable Bonds H Acceptors
H Donor Log P 2.18 
LOG S -3.45  Polar Surface Area 50.41 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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