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(2H-1,3-benzodioxol-4-ylmethyl)(2,1,3-benzothiadiazol-5-ylmethyl)methylamine

ChemBase ID: 341399
Molecular Formular: C16H15N3O2S
Molecular Mass: 313.3742
Monoisotopic Mass: 313.08849774
SMILES and InChIs

SMILES:
c12c(nsn1)ccc(c2)CN(Cc1c2OCOc2ccc1)C
Canonical SMILES:
CN(Cc1cccc2c1OCO2)Cc1ccc2c(c1)nsn2
InChI:
InChI=1S/C16H15N3O2S/c1-19(8-11-5-6-13-14(7-11)18-22-17-13)9-12-3-2-4-15-16(12)21-10-20-15/h2-7H,8-10H2,1H3
InChIKey:
ZQNYBCAXTDIKDL-UHFFFAOYSA-N

Cite this record

CBID:341399 http://www.chembase.cn/molecule-341399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-4-ylmethyl)(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
IUPAC Traditional name
(2H-1,3-benzodioxol-4-ylmethyl)(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
Synonyms
(1,3-benzodioxol-4-ylmethyl)(2,1,3-benzothiadiazol-5-ylmethyl)methylamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14015245 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.3956474  LogD (pH = 7.4) 3.0408156 
Log P 3.4059782  Molar Refractivity 85.4626 cm3
Polarizability 33.89127 Å3 Polar Surface Area 47.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.15  LOG S -3.16 
Polar Surface Area 47.48 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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