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2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide

ChemBase ID: 488721
Molecular Formular: C20H23N3O3
Molecular Mass: 353.41492
Monoisotopic Mass: 353.17394161
SMILES and InChIs

SMILES:
N1(c2c(C(=O)NC)cccn2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
Canonical SMILES:
CNC(=O)c1cccnc1N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
InChI:
InChI=1S/C20H23N3O3/c1-21-19(25)16-6-4-8-22-18(16)23-10-15-11-26-17-7-3-2-5-14(17)9-20(15,12-23)13-24/h2-8,15,24H,9-13H2,1H3,(H,21,25)/t15-,20-/m0/s1
InChIKey:
MLLMRZHMKSQSJY-YWZLYKJASA-N

Cite this record

CBID:488721 http://www.chembase.cn/molecule-488721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
IUPAC Traditional name
2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
Synonyms
2-[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]-N-methylnicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 36950594 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 14.061938  H Acceptors
H Donor LogD (pH = 5.5) 1.1655064 
LogD (pH = 7.4) 1.3073478  Log P 1.3095205 
Molar Refractivity 100.0031 cm3 Polarizability 37.502705 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.51  LOG S -3.07 
Polar Surface Area 74.69 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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