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4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one

ChemBase ID: 340250
Molecular Formular: C19H25N3O4
Molecular Mass: 359.4195
Monoisotopic Mass: 359.1845063
SMILES and InChIs

SMILES:
c12C(c3n[nH]c(c3)C(C)(C)C)CC(=O)Nc2cc(c(c1OC)OC)OC
Canonical SMILES:
COc1cc2NC(=O)CC(c2c(c1OC)OC)c1n[nH]c(c1)C(C)(C)C
InChI:
InChI=1S/C19H25N3O4/c1-19(2,3)14-9-11(21-22-14)10-7-15(23)20-12-8-13(24-4)17(25-5)18(26-6)16(10)12/h8-10H,7H2,1-6H3,(H,20,23)(H,21,22)
InChIKey:
ZMVVEAGVXBUHEW-UHFFFAOYSA-N

Cite this record

CBID:340250 http://www.chembase.cn/molecule-340250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
IUPAC Traditional name
4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
Synonyms
4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

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 13.371601  H Acceptors
H Donor LogD (pH = 5.5) 2.3634026 
LogD (pH = 7.4) 2.3635504  Log P 2.3635526 
Molar Refractivity 100.052 cm3 Polarizability 37.586227 Å3
Polar Surface Area 85.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -3.25 
Polar Surface Area 85.47 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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