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N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
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ChemBase ID:
410460
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Molecular Formular:
C22H24ClNO5
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Molecular Mass:
417.88266
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Monoisotopic Mass:
417.13430055
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SMILES and InChIs
SMILES:
c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1OCCC1
Canonical SMILES:
COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCCO1)OC
InChI:
InChI=1S/C22H24ClNO5/c1-26-15-5-6-19(27-2)17(11-15)13-8-14-9-16(29-21(14)18(23)10-13)12-24-22(25)20-4-3-7-28-20/h5-6,8,10-11,16,20H,3-4,7,9,12H2,1-2H3,(H,24,25)
InChIKey:
GKJIGMQHAMNUHT-UHFFFAOYSA-N
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Cite this record
CBID:410460 http://www.chembase.cn/molecule-410460.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
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IUPAC Traditional name
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N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
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Synonyms
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N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide
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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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13.045483
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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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3.3166525
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LogD (pH = 7.4)
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3.3166518
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Log P
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3.3166525
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Molar Refractivity
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109.5017 cm3
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Polarizability
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44.05063 Å3
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Polar Surface Area
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66.02 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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4.0
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LOG S
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-4.95
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Polar Surface Area
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66.02 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent