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N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide

ChemBase ID: 470460
Molecular Formular: C26H30N2O3
Molecular Mass: 418.528
Monoisotopic Mass: 418.22564283
SMILES and InChIs

SMILES:
C(=O)(C1OCCC1)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
Canonical SMILES:
CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)C1CCCO1
InChI:
InChI=1S/C26H30N2O3/c1-28(19-22-8-4-7-21-6-2-3-9-24(21)22)18-20-11-13-23(14-12-20)30-17-15-27-26(29)25-10-5-16-31-25/h2-4,6-9,11-14,25H,5,10,15-19H2,1H3,(H,27,29)
InChIKey:
BEXMNQHIFAJUKP-UHFFFAOYSA-N

Cite this record

CBID:470460 http://www.chembase.cn/molecule-470460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
IUPAC Traditional name
N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
Synonyms
N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]tetrahydro-2-furancarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.827518  H Acceptors
H Donor LogD (pH = 5.5) 0.70810944 
LogD (pH = 7.4) 2.2742467  Log P 3.9364161 
Molar Refractivity 123.26 cm3 Polarizability 49.25075 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.16  LOG S -3.72 
Polar Surface Area 50.8 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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