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N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
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ChemBase ID:
322525
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Molecular Formular:
C17H17NO4S
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Molecular Mass:
331.38618
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Monoisotopic Mass:
331.08782903
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SMILES and InChIs
SMILES:
c1(c2c(cs1)OCCO2)C(=O)NCC1c2c(CCO1)cccc2
Canonical SMILES:
O=C(c1scc2c1OCCO2)NCC1OCCc2c1cccc2
InChI:
InChI=1S/C17H17NO4S/c19-17(16-15-14(10-23-16)21-7-8-22-15)18-9-13-12-4-2-1-3-11(12)5-6-20-13/h1-4,10,13H,5-9H2,(H,18,19)
InChIKey:
OQYSCZBBZMGLKJ-UHFFFAOYSA-N
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Cite this record
CBID:322525 http://www.chembase.cn/molecule-322525.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
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IUPAC Traditional name
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N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
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Synonyms
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N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-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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13.4426155
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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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2.2507293
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LogD (pH = 7.4)
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2.2507288
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Log P
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2.2507293
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Molar Refractivity
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86.5163 cm3
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Polarizability
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33.0225 Å3
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Polar Surface Area
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56.79 Å2
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Rotatable Bonds
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3
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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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1
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Log P
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1.88
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LOG S
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-3.22
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Polar Surface Area
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56.79 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent