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(2E)-2-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-2-enamide
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ChemBase ID:
470274
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Molecular Formular:
C18H19N3O2
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Molecular Mass:
309.36236
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Monoisotopic Mass:
309.14772686
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SMILES and InChIs
SMILES:
c12OC(Cc2cccc1c1cncnc1)CNC(=O)/C(=C/C)/C
Canonical SMILES:
C/C=C(/C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)\C
InChI:
InChI=1S/C18H19N3O2/c1-3-12(2)18(22)21-10-15-7-13-5-4-6-16(17(13)23-15)14-8-19-11-20-9-14/h3-6,8-9,11,15H,7,10H2,1-2H3,(H,21,22)/b12-3+
InChIKey:
WFRRWUGUWVQNQZ-KGVSQERTSA-N
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Cite this record
CBID:470274 http://www.chembase.cn/molecule-470274.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E)-2-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-2-enamide
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IUPAC Traditional name
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(2E)-2-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-2-enamide
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Synonyms
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(2E)-2-methyl-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-butenamide
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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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15.302393
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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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2.1992683
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LogD (pH = 7.4)
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2.1992862
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Log P
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2.1992865
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Molar Refractivity
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89.3734 cm3
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Polarizability
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35.145706 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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1.96
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LOG S
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-4.54
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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