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3-(1,3-benzothiazol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
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ChemBase ID:
370124
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Molecular Formular:
C19H21N3O3S
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Molecular Mass:
371.45334
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Monoisotopic Mass:
371.13036255
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SMILES and InChIs
SMILES:
n1c(sc2c1cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
Canonical SMILES:
O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nc2c(s1)cccc2
InChI:
InChI=1S/C19H21N3O3S/c1-12-8-14(25-22-12)9-13-10-24-11-16(13)20-18(23)6-7-19-21-15-4-2-3-5-17(15)26-19/h2-5,8,13,16H,6-7,9-11H2,1H3,(H,20,23)/t13-,16+/m1/s1
InChIKey:
DKIXYBGKAFJTJE-CJNGLKHVSA-N
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Cite this record
CBID:370124 http://www.chembase.cn/molecule-370124.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(1,3-benzothiazol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
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IUPAC Traditional name
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3-(1,3-benzothiazol-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
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Synonyms
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3-(1,3-benzothiazol-2-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide
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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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14.800463
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.6969556
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LogD (pH = 7.4)
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1.6970631
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Log P
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1.6970645
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Molar Refractivity
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97.9691 cm3
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Polarizability
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38.877846 Å3
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Polar Surface Area
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77.25 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.65
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LOG S
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-3.32
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Polar Surface Area
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77.25 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent