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N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

ChemBase ID: 322525
Molecular Formular: C17H17NO4S
Molecular Mass: 331.38618
Monoisotopic Mass: 331.08782903
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

Cite this record

CBID:322525 http://www.chembase.cn/molecule-322525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
IUPAC Traditional name
N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
Synonyms
N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.4426155  H Acceptors
H Donor LogD (pH = 5.5) 2.2507293 
LogD (pH = 7.4) 2.2507288  Log P 2.2507293 
Molar Refractivity 86.5163 cm3 Polarizability 33.0225 Å3
Polar Surface Area 56.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.88  LOG S -3.22 
Polar Surface Area 56.79 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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