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N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
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ChemBase ID:
341631
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Molecular Formular:
C19H20ClNO3S
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Molecular Mass:
377.885
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Monoisotopic Mass:
377.08524219
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SMILES and InChIs
SMILES:
s1c(c2cc3c(OC(C3)CNC(=O)CCC)c(c2)Cl)ccc1C(=O)C
Canonical SMILES:
CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
InChI:
InChI=1S/C19H20ClNO3S/c1-3-4-18(23)21-10-14-8-13-7-12(9-15(20)19(13)24-14)17-6-5-16(25-17)11(2)22/h5-7,9,14H,3-4,8,10H2,1-2H3,(H,21,23)
InChIKey:
WHRLUWFYZAXIET-UHFFFAOYSA-N
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Cite this record
CBID:341631 http://www.chembase.cn/molecule-341631.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
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IUPAC Traditional name
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N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
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Synonyms
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N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
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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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14.462593
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.8007023
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LogD (pH = 7.4)
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3.8007023
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Log P
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3.8007023
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Molar Refractivity
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99.1403 cm3
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Polarizability
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39.618687 Å3
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Polar Surface Area
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55.4 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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3
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H Donor
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1
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Log P
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4.41
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LOG S
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-5.97
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Polar Surface Area
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55.4 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