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N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
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ChemBase ID:
470460
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Molecular Formular:
C26H30N2O3
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Molecular Mass:
418.528
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Monoisotopic Mass:
418.22564283
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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
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Cite this record
CBID:470460 http://www.chembase.cn/molecule-470460.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
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IUPAC Traditional name
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N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
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Synonyms
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N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]tetrahydro-2-furancarboxamide
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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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14.827518
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.70810944
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LogD (pH = 7.4)
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2.2742467
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Log P
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3.9364161
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Molar Refractivity
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123.26 cm3
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Polarizability
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49.25075 Å3
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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9
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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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1
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Log P
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4.16
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LOG S
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-3.72
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent