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N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide
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ChemBase ID:
195692
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Molecular Formular:
C22H29NO3S
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Molecular Mass:
387.53556
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Monoisotopic Mass:
387.18681479
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SMILES and InChIs
SMILES:
C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNC(=O)c1sccc1
Canonical SMILES:
COc1ccccc1C1(CCNC(=O)c2cccs2)CCOC(C1)C(C)C
InChI:
InChI=1S/C22H29NO3S/c1-16(2)19-15-22(11-13-26-19,17-7-4-5-8-18(17)25-3)10-12-23-21(24)20-9-6-14-27-20/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,23,24)
InChIKey:
BBCRVOCQADCCJZ-UHFFFAOYSA-N
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Cite this record
CBID:195692 http://www.chembase.cn/molecule-195692.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide
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IUPAC Traditional name
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N-{2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl}thiophene-2-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.160152
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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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4.3290954
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LogD (pH = 7.4)
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4.3290954
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Log P
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4.3290954
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Molar Refractivity
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109.3422 cm3
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Polarizability
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42.31788 Å3
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Polar Surface Area
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47.56 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent