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2-butyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
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ChemBase ID:
370407
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Molecular Formular:
C23H28N4O3
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Molecular Mass:
408.49342
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Monoisotopic Mass:
408.21614078
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SMILES and InChIs
SMILES:
n1c2c(oc1CCCC)ccc(C(=O)NCC(N1CCOCC1)c1ccncc1)c2
Canonical SMILES:
CCCCc1oc2c(n1)cc(cc2)C(=O)NCC(c1ccncc1)N1CCOCC1
InChI:
InChI=1S/C23H28N4O3/c1-2-3-4-22-26-19-15-18(5-6-21(19)30-22)23(28)25-16-20(17-7-9-24-10-8-17)27-11-13-29-14-12-27/h5-10,15,20H,2-4,11-14,16H2,1H3,(H,25,28)
InChIKey:
BHOXIDSDRJNQRB-UHFFFAOYSA-N
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Cite this record
CBID:370407 http://www.chembase.cn/molecule-370407.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-butyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
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IUPAC Traditional name
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2-butyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
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Synonyms
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2-butyl-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-1,3-benzoxazole-5-carboxamide
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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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14.476875
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.1667025
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LogD (pH = 7.4)
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2.468065
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Log P
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2.4736316
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Molar Refractivity
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114.1873 cm3
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Polarizability
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45.176983 Å3
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Polar Surface Area
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80.49 Å2
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Rotatable Bonds
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8
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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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1
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Log P
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2.9
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LOG S
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-3.27
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Polar Surface Area
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80.49 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent