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N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
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ChemBase ID:
341102
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Molecular Formular:
C20H21N3O2
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Molecular Mass:
335.39964
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Monoisotopic Mass:
335.16337693
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SMILES and InChIs
SMILES:
c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1CC=CCC1
Canonical SMILES:
O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
InChI:
InChI=1S/C20H21N3O2/c24-20(14-6-2-1-3-7-14)23-13-16-12-15-8-4-9-17(18(15)25-16)19-21-10-5-11-22-19/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2,(H,23,24)
InChIKey:
LPPLYGSTODEWGZ-UHFFFAOYSA-N
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Cite this record
CBID:341102 http://www.chembase.cn/molecule-341102.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
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IUPAC Traditional name
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N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
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Synonyms
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N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide
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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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15.327471
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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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3.0503953
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LogD (pH = 7.4)
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3.0504096
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Log P
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3.0504098
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Molar Refractivity
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107.2888 cm3
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Polarizability
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37.418163 Å3
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Polar Surface Area
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64.11 Å2
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Rotatable Bonds
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4
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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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2.49
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LOG S
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-4.52
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Polar Surface Area
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64.11 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent