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1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

ChemBase ID: 320073
Molecular Formular: C25H30N2O4S
Molecular Mass: 454.5817
Monoisotopic Mass: 454.19262845
SMILES and InChIs

SMILES:
n1(c(=O)c(cc2c1cc(SC)cc2)CNCC(OC)(C)C)CC1Oc2c(OC1)cccc2
Canonical SMILES:
COC(CNCc1cc2ccc(cc2n(c1=O)CC1COc2c(O1)cccc2)SC)(C)C
InChI:
InChI=1S/C25H30N2O4S/c1-25(2,29-3)16-26-13-18-11-17-9-10-20(32-4)12-21(17)27(24(18)28)14-19-15-30-22-7-5-6-8-23(22)31-19/h5-12,19,26H,13-16H2,1-4H3
InChIKey:
IMBLVHLDDIDGKJ-UHFFFAOYSA-N

Cite this record

CBID:320073 http://www.chembase.cn/molecule-320073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
IUPAC Traditional name
1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-7-(methylsulfanyl)quinolin-2-one
Synonyms
1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-7-(methylthio)-2(1H)-quinolinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 0.6326264  LogD (pH = 7.4) 2.2342036 
Log P 3.5547001  Molar Refractivity 128.535 cm3
Polarizability 50.045616 Å3 Polar Surface Area 60.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.77  LOG S -4.32 
Polar Surface Area 61.72 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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