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methyl 2-chloro-4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)benzoate

ChemBase ID: 340572
Molecular Formular: C16H21ClN2O4
Molecular Mass: 340.80194
Monoisotopic Mass: 340.11898484
SMILES and InChIs

SMILES:
c1(c(cc(NC(=O)NCC2(O)CCCCC2)cc1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1Cl)NC(=O)NCC1(O)CCCCC1
InChI:
InChI=1S/C16H21ClN2O4/c1-23-14(20)12-6-5-11(9-13(12)17)19-15(21)18-10-16(22)7-3-2-4-8-16/h5-6,9,22H,2-4,7-8,10H2,1H3,(H2,18,19,21)
InChIKey:
CHWGKJKZNMVTNU-UHFFFAOYSA-N

Cite this record

CBID:340572 http://www.chembase.cn/molecule-340572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)benzoate
IUPAC Traditional name
methyl 2-chloro-4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)benzoate
Synonyms
methyl 2-chloro-4-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]benzoate

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 12.600059  H Acceptors
H Donor LogD (pH = 5.5) 2.7415454 
LogD (pH = 7.4) 2.741543  Log P 2.7415457 
Molar Refractivity 88.5206 cm3 Polarizability 33.673862 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.34  LOG S -4.54 
Polar Surface Area 87.66 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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