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methyl (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-2-phenylacetate

ChemBase ID: 340422
Molecular Formular: C21H24N2O3
Molecular Mass: 352.42686
Monoisotopic Mass: 352.17869264
SMILES and InChIs

SMILES:
C1(C(=O)N[C@H](C(=O)OC)c2ccccc2)(Cc2c(C1)cccc2)N(C)C
Canonical SMILES:
COC(=O)[C@H](c1ccccc1)NC(=O)C1(Cc2c(C1)cccc2)N(C)C
InChI:
InChI=1S/C21H24N2O3/c1-23(2)21(13-16-11-7-8-12-17(16)14-21)20(25)22-18(19(24)26-3)15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKey:
BHUKLEKYSYDIDZ-SFHVURJKSA-N

Cite this record

CBID:340422 http://www.chembase.cn/molecule-340422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-2-phenylacetate
IUPAC Traditional name
methyl (2S)-2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}-2-phenylacetate
Synonyms
methyl (2S)-({[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]carbonyl}amino)(phenyl)acetate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.093711  H Acceptors
H Donor LogD (pH = 5.5) 0.73276997 
LogD (pH = 7.4) 2.4577975  Log P 2.98613 
Molar Refractivity 100.3904 cm3 Polarizability 39.25964 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -3.33 
Polar Surface Area 58.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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