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methyl 6-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

ChemBase ID: 320383
Molecular Formular: C23H24N4O4
Molecular Mass: 420.46106
Monoisotopic Mass: 420.17975527
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1
Canonical SMILES:
COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cn1nc(cc1C)C
InChI:
InChI=1S/C23H24N4O4/c1-14-9-15(2)27(26-14)13-21(28)25-12-18-10-16-5-4-6-19(22(16)31-18)20-8-7-17(11-24-20)23(29)30-3/h4-9,11,18H,10,12-13H2,1-3H3,(H,25,28)
InChIKey:
LEISAVCUYJHCKR-UHFFFAOYSA-N

Cite this record

CBID:320383 http://www.chembase.cn/molecule-320383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
IUPAC Traditional name
methyl 6-(2-{[2-(3,5-dimethylpyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
Synonyms
methyl 6-[2-({[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

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 14.807381  H Acceptors
H Donor LogD (pH = 5.5) 2.1867058 
LogD (pH = 7.4) 2.1893063  Log P 2.1893396 
Molar Refractivity 125.6707 cm3 Polarizability 45.093407 Å3
Polar Surface Area 95.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.98  LOG S -6.07 
Polar Surface Area 95.34 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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