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6-chloro-2-{1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

ChemBase ID: 321779
Molecular Formular: C18H19ClN4O2
Molecular Mass: 358.82206
Monoisotopic Mass: 358.11965355
SMILES and InChIs

SMILES:
c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)Cl)CCC2)c(ocn1)C(C)C
Canonical SMILES:
Clc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ncoc1C(C)C
InChI:
InChI=1S/C18H19ClN4O2/c1-10(2)16-15(20-9-25-16)18(24)23-7-3-4-14(23)17-21-12-6-5-11(19)8-13(12)22-17/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,21,22)
InChIKey:
GMYLHMFTZTWYNS-UHFFFAOYSA-N

Cite this record

CBID:321779 http://www.chembase.cn/molecule-321779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-{1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
IUPAC Traditional name
5-chloro-2-[1-(5-isopropyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
Synonyms
6-chloro-2-{1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]pyrrolidin-2-yl}-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.028524  H Acceptors
H Donor LogD (pH = 5.5) 2.8959682 
LogD (pH = 7.4) 2.9902835  Log P 2.9917326 
Molar Refractivity 94.3537 cm3 Polarizability 37.02722 Å3
Polar Surface Area 75.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.47  LOG S -3.06 
Polar Surface Area 75.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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