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N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
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ChemBase ID:
370359
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Molecular Formular:
C20H25N3O2S
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Molecular Mass:
371.4964
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Monoisotopic Mass:
371.16674806
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SMILES and InChIs
SMILES:
C12(C(=O)NCc3cc4c(nsn4)cc3)CC3(CC(C1)(CC(C2)C3)CC)O
Canonical SMILES:
CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCc1ccc2c(c1)nsn2
InChI:
InChI=1S/C20H25N3O2S/c1-2-18-6-14-7-19(10-18,12-20(25,8-14)11-18)17(24)21-9-13-3-4-15-16(5-13)23-26-22-15/h3-5,14,25H,2,6-12H2,1H3,(H,21,24)
InChIKey:
GUELJCFXYXIJGA-UHFFFAOYSA-N
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Cite this record
CBID:370359 http://www.chembase.cn/molecule-370359.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
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IUPAC Traditional name
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N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
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Synonyms
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N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
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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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14.527163
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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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3.0940168
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LogD (pH = 7.4)
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3.0940204
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Log P
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3.0940204
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Molar Refractivity
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100.9604 cm3
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Polarizability
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40.213043 Å3
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Polar Surface Area
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75.11 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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2.64
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LOG S
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-4.16
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Polar Surface Area
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75.11 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