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1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

ChemBase ID: 410336
Molecular Formular: C18H20N4O3S
Molecular Mass: 372.4414
Monoisotopic Mass: 372.12561152
SMILES and InChIs

SMILES:
N1(c2cc(NC(=O)NCc3nc4c(s3)CCCC4)ccc2OCC1=O)C
Canonical SMILES:
O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCc1nc2c(s1)CCCC2
InChI:
InChI=1S/C18H20N4O3S/c1-22-13-8-11(6-7-14(13)25-10-17(22)23)20-18(24)19-9-16-21-12-4-2-3-5-15(12)26-16/h6-8H,2-5,9-10H2,1H3,(H2,19,20,24)
InChIKey:
AYLJSRDYHHTINC-UHFFFAOYSA-N

Cite this record

CBID:410336 http://www.chembase.cn/molecule-410336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
IUPAC Traditional name
1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
Synonyms
N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

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 13.814101  H Acceptors
H Donor LogD (pH = 5.5) 1.6611526 
LogD (pH = 7.4) 1.6615576  Log P 1.6615628 
Molar Refractivity 98.5219 cm3 Polarizability 36.931686 Å3
Polar Surface Area 83.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -4.42 
Polar Surface Area 83.56 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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