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N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide

ChemBase ID: 340373
Molecular Formular: C19H23N5O3
Molecular Mass: 369.41762
Monoisotopic Mass: 369.18008962
SMILES and InChIs

SMILES:
c1(C(=O)N2C(C(=O)NCc3cnccc3)CNCC2)noc2c1CCCC2
Canonical SMILES:
O=C(C1CNCCN1C(=O)c1noc2c1CCCC2)NCc1cccnc1
InChI:
InChI=1S/C19H23N5O3/c25-18(22-11-13-4-3-7-20-10-13)15-12-21-8-9-24(15)19(26)17-14-5-1-2-6-16(14)27-23-17/h3-4,7,10,15,21H,1-2,5-6,8-9,11-12H2,(H,22,25)
InChIKey:
HZDSMMIZXFQHCL-UHFFFAOYSA-N

Cite this record

CBID:340373 http://www.chembase.cn/molecule-340373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
IUPAC Traditional name
N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
Synonyms
N-(3-pyridinylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.46694  H Acceptors
H Donor LogD (pH = 5.5) -1.3287919 
LogD (pH = 7.4) 0.14818545  Log P 0.31552723 
Molar Refractivity 99.2734 cm3 Polarizability 37.44159 Å3
Polar Surface Area 100.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.3  LOG S -0.79 
Polar Surface Area 100.36 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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