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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
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ChemBase ID:
320383
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Molecular Formular:
C23H24N4O4
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Molecular Mass:
420.46106
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Monoisotopic Mass:
420.17975527
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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
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Cite this record
CBID:320383 http://www.chembase.cn/molecule-320383.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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methyl 6-(2-{[2-(3,5-dimethylpyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
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Synonyms
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methyl 6-[2-({[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.807381
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.1867058
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LogD (pH = 7.4)
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2.1893063
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Log P
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2.1893396
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Molar Refractivity
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125.6707 cm3
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Polarizability
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45.093407 Å3
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Polar Surface Area
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95.34 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.98
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LOG S
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-6.07
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Polar Surface Area
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95.34 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent