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1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
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ChemBase ID:
320392
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Molecular Formular:
C19H22N2O3S
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Molecular Mass:
358.45458
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Monoisotopic Mass:
358.13511357
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SMILES and InChIs
SMILES:
c1(sc(nc1C)C(C)C)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
Canonical SMILES:
OC(=O)C1(CCCc2c1cccc2)NC(=O)c1sc(nc1C)C(C)C
InChI:
InChI=1S/C19H22N2O3S/c1-11(2)17-20-12(3)15(25-17)16(22)21-19(18(23)24)10-6-8-13-7-4-5-9-14(13)19/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,21,22)(H,23,24)
InChIKey:
TXTHTCSNSMAJKW-UHFFFAOYSA-N
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Cite this record
CBID:320392 http://www.chembase.cn/molecule-320392.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
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IUPAC Traditional name
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1-(2-isopropyl-4-methyl-1,3-thiazole-5-amido)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
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Synonyms
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1-{[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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4.021219
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.2626214
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LogD (pH = 7.4)
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0.606772
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Log P
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3.7561479
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Molar Refractivity
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96.178 cm3
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Polarizability
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36.696262 Å3
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Polar Surface Area
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79.29 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.06
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LOG S
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-4.43
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Polar Surface Area
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79.29 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent