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3-(2-carbamoylethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 866262
Molecular Formular: C16H21N3O4
Molecular Mass: 319.35564
Monoisotopic Mass: 319.15320617
SMILES and InChIs

SMILES:
c1(=O)n(c2c(n1CCC(C)C)ccc(c2)C(=O)O)CCC(=O)N
Canonical SMILES:
CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCC(=O)N)C
InChI:
InChI=1S/C16H21N3O4/c1-10(2)5-7-18-12-4-3-11(15(21)22)9-13(12)19(16(18)23)8-6-14(17)20/h3-4,9-10H,5-8H2,1-2H3,(H2,17,20)(H,21,22)
InChIKey:
UIHZOVWDLFBPDN-UHFFFAOYSA-N

Cite this record

CBID:866262 http://www.chembase.cn/molecule-866262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-carbamoylethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC Traditional name
3-(2-carbamoylethyl)-1-(3-methylbutyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
Synonyms
3-(3-amino-3-oxopropyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.977532  H Acceptors
H Donor LogD (pH = 5.5) -0.11910232 
LogD (pH = 7.4) -1.7598525  Log P 1.4119626 
Molar Refractivity 84.5112 cm3 Polarizability 32.08893 Å3
Polar Surface Area 103.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.58  LOG S -3.73 
Polar Surface Area 107.32 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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