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N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
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ChemBase ID:
340373
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Molecular Formular:
C19H23N5O3
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Molecular Mass:
369.41762
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Monoisotopic Mass:
369.18008962
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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
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Cite this record
CBID:340373 http://www.chembase.cn/molecule-340373.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
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IUPAC Traditional name
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N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
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Synonyms
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N-(3-pyridinylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.46694
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.3287919
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LogD (pH = 7.4)
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0.14818545
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Log P
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0.31552723
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Molar Refractivity
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99.2734 cm3
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Polarizability
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37.44159 Å3
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Polar Surface Area
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100.36 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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-1.3
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LOG S
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-0.79
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Polar Surface Area
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100.36 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent