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N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-1,2,3-benzotriazole-4-sulfonamide

ChemBase ID: 320196
Molecular Formular: C17H18N4O3S
Molecular Mass: 358.41482
Monoisotopic Mass: 358.10996146
SMILES and InChIs

SMILES:
c12nnn(c2cccc1S(=O)(=O)NCC1Cc2c(OC1)cccc2)C
Canonical SMILES:
Cn1nnc2c1cccc2S(=O)(=O)NCC1COc2c(C1)cccc2
InChI:
InChI=1S/C17H18N4O3S/c1-21-14-6-4-8-16(17(14)19-20-21)25(22,23)18-10-12-9-13-5-2-3-7-15(13)24-11-12/h2-8,12,18H,9-11H2,1H3
InChIKey:
GEOUEDGMQZDLMQ-UHFFFAOYSA-N

Cite this record

CBID:320196 http://www.chembase.cn/molecule-320196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-1,2,3-benzotriazole-4-sulfonamide
IUPAC Traditional name
N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1,2,3-benzotriazole-4-sulfonamide
Synonyms
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-1H-1,2,3-benzotriazole-4-sulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 2.16 
LOG S -3.66  Polar Surface Area 86.11 Å2
Lipinski's Rule of Five true  Acid pKa 9.041709 
H Acceptors H Donor
LogD (pH = 5.5) 2.043014  LogD (pH = 7.4) 2.0344548 
Log P 2.043125  Molar Refractivity 104.8007 cm3
Polarizability 37.730465 Å3 Polar Surface Area 86.11 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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