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(1,3-benzothiazol-2-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

ChemBase ID: 322767
Molecular Formular: C21H18F3N3OS
Molecular Mass: 417.4473296
Monoisotopic Mass: 417.11226787
SMILES and InChIs

SMILES:
n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1nc2c(s1)cccc2)C
Canonical SMILES:
CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1nc2c(s1)cccc2
InChI:
InChI=1S/C21H18F3N3OS/c1-13-17(11-27(2)12-19-25-16-5-3-4-6-18(16)29-19)26-20(28-13)14-7-9-15(10-8-14)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKey:
ITLCAZHLNHTLBJ-UHFFFAOYSA-N

Cite this record

CBID:322767 http://www.chembase.cn/molecule-322767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,3-benzothiazol-2-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
IUPAC Traditional name
(1,3-benzothiazol-2-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
Synonyms
(1,3-benzothiazol-2-ylmethyl)methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11337712 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.206298  LogD (pH = 7.4) 4.951953 
Log P 4.9780517  Molar Refractivity 116.0232 cm3
Polarizability 41.232037 Å3 Polar Surface Area 42.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.82  LOG S -5.59 
Polar Surface Area 42.16 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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