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3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
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ChemBase ID:
321311
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Molecular Formular:
C24H27F3N2O4
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Molecular Mass:
464.4773896
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Monoisotopic Mass:
464.19229201
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SMILES and InChIs
SMILES:
C(c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)ccc1)(F)(F)F
Canonical SMILES:
COc1cc(ccc1OC)CC1(CCC(=O)NCc2cccc(c2)C(F)(F)F)CCC(=O)N1
InChI:
InChI=1S/C24H27F3N2O4/c1-32-19-7-6-16(13-20(19)33-2)14-23(11-9-22(31)29-23)10-8-21(30)28-15-17-4-3-5-18(12-17)24(25,26)27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,28,30)(H,29,31)
InChIKey:
VJBWVIJRTFVCKY-UHFFFAOYSA-N
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Cite this record
CBID:321311 http://www.chembase.cn/molecule-321311.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
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IUPAC Traditional name
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3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
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Synonyms
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3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide
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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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13.560757
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.1244304
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LogD (pH = 7.4)
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3.1244304
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Log P
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3.1244307
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Molar Refractivity
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116.9559 cm3
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Polarizability
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44.2965 Å3
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Polar Surface Area
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76.66 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.15
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LOG S
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-4.01
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Polar Surface Area
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76.66 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent