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164265940 molecular structure
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(2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

ChemBase ID: 210030
Molecular Formular: C26H23NO6
Molecular Mass: 445.46392
Monoisotopic Mass: 445.15253746
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N1[C@H](C(=O)O)CCC1
Canonical SMILES:
OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
InChI:
InChI=1S/C26H23NO6/c1-14-5-7-16(8-6-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-9-3-4-21(27)25(29)30/h5-8,10,12-13,21H,3-4,9,11H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKey:
QBJSOXNWANIQRX-NRFANRHFSA-N

Cite this record

CBID:210030 http://www.chembase.cn/molecule-210030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid
PubChem SID
164265940
PubChem CID
6353020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6353020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.372748  H Acceptors
H Donor LogD (pH = 5.5) 1.544935 
LogD (pH = 7.4) 0.24890354  Log P 3.6585484 
Molar Refractivity 120.4591 cm3 Polarizability 48.50674 Å3
Polar Surface Area 97.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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