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4-{[1-(methylcarbamoyl)butyl]carbamoyl}benzoic acid
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ChemBase ID:
866075
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Molecular Formular:
C14H18N2O4
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Molecular Mass:
278.30372
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Monoisotopic Mass:
278.12665707
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SMILES and InChIs
SMILES:
C(=O)(NC(C(=O)NC)CCC)c1ccc(C(=O)O)cc1
Canonical SMILES:
CCCC(C(=O)NC)NC(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H18N2O4/c1-3-4-11(13(18)15-2)16-12(17)9-5-7-10(8-6-9)14(19)20/h5-8,11H,3-4H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKey:
LCMVKLXYNJBQIS-UHFFFAOYSA-N
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Cite this record
CBID:866075 http://www.chembase.cn/molecule-866075.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[1-(methylcarbamoyl)butyl]carbamoyl}benzoic acid
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IUPAC Traditional name
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4-{[1-(methylcarbamoyl)butyl]carbamoyl}benzoic acid
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Synonyms
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4-[({1-[(methylamino)carbonyl]butyl}amino)carbonyl]benzoic acid (non-preferred name)
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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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3.743813
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.6207652
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LogD (pH = 7.4)
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-2.1515734
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Log P
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1.1357172
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Molar Refractivity
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73.7117 cm3
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Polarizability
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27.80474 Å3
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Polar Surface Area
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95.5 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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1.56
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LOG S
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-2.56
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Polar Surface Area
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95.5 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