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4-(2,5-dimethoxybenzoyl)-N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
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ChemBase ID:
320615
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Molecular Formular:
C29H25N3O5
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Molecular Mass:
495.5259
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Monoisotopic Mass:
495.17942092
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SMILES and InChIs
SMILES:
c1(C(=O)c2ccc(C(=O)NCC3Oc4c(cc(c5cncnc5)cc4)C3)cc2)c(ccc(c1)OC)OC
Canonical SMILES:
COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cncnc1)OC
InChI:
InChI=1S/C29H25N3O5/c1-35-23-8-10-27(36-2)25(13-23)28(33)18-3-5-19(6-4-18)29(34)32-16-24-12-21-11-20(7-9-26(21)37-24)22-14-30-17-31-15-22/h3-11,13-15,17,24H,12,16H2,1-2H3,(H,32,34)
InChIKey:
BUYOXHNQPBQDCN-UHFFFAOYSA-N
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Cite this record
CBID:320615 http://www.chembase.cn/molecule-320615.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(2,5-dimethoxybenzoyl)-N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
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IUPAC Traditional name
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4-(2,5-dimethoxybenzoyl)-N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
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Synonyms
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4-(2,5-dimethoxybenzoyl)-N-{[5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
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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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14.347686
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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3.6589677
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LogD (pH = 7.4)
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3.6589925
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Log P
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3.6589928
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Molar Refractivity
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138.8675 cm3
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Polarizability
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54.065044 Å3
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Polar Surface Area
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99.64 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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3.96
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LOG S
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-5.98
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Polar Surface Area
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99.64 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