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1-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
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ChemBase ID:
340375
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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)C1(CC1)C
Canonical SMILES:
O=C(C1(C)CC1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
InChI:
InChI=1S/C18H19N3O2/c1-18(5-6-18)17(22)21-10-14-7-12-3-2-4-15(16(12)23-14)13-8-19-11-20-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3,(H,21,22)
InChIKey:
BGRKQIYXQYWLLF-UHFFFAOYSA-N
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Cite this record
CBID:340375 http://www.chembase.cn/molecule-340375.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
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IUPAC Traditional name
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1-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
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Synonyms
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1-methyl-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
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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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15.174664
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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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1.9966012
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LogD (pH = 7.4)
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1.9966183
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Log P
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1.9966184
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Molar Refractivity
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86.5953 cm3
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Polarizability
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34.6512 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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1.61
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LOG S
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-3.91
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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