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2-{[ethyl(oxan-2-ylmethyl)amino]methyl}benzoic acid
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ChemBase ID:
866052
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Molecular Formular:
C16H23NO3
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Molecular Mass:
277.35872
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Monoisotopic Mass:
277.1677936
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SMILES and InChIs
SMILES:
C(=O)(c1c(CN(CC2OCCCC2)CC)cccc1)O
Canonical SMILES:
CCN(Cc1ccccc1C(=O)O)CC1CCCCO1
InChI:
InChI=1S/C16H23NO3/c1-2-17(12-14-8-5-6-10-20-14)11-13-7-3-4-9-15(13)16(18)19/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3,(H,18,19)
InChIKey:
UGHJYCXWKSBXIE-UHFFFAOYSA-N
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Cite this record
CBID:866052 http://www.chembase.cn/molecule-866052.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[ethyl(oxan-2-ylmethyl)amino]methyl}benzoic acid
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IUPAC Traditional name
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2-{[ethyl(oxan-2-ylmethyl)amino]methyl}benzoic acid
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Synonyms
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2-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}benzoic acid
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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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3.2840612
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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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0.060588036
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LogD (pH = 7.4)
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0.053287476
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Log P
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0.061817307
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Molar Refractivity
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79.4612 cm3
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Polarizability
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30.710264 Å3
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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6
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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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2.81
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LOG S
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-3.62
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent