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1-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
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ChemBase ID:
322275
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Molecular Formular:
C26H28N4O2
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Molecular Mass:
428.52612
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Monoisotopic Mass:
428.22122616
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SMILES and InChIs
SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)CCn1c(ncc1)C
Canonical SMILES:
CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1ccnc1C
InChI:
InChI=1S/C26H28N4O2/c1-3-32-20-10-8-19(9-11-20)26-25-22(21-6-4-5-7-23(21)28-25)12-16-30(26)24(31)13-15-29-17-14-27-18(29)2/h4-11,14,17,26,28H,3,12-13,15-16H2,1-2H3
InChIKey:
BJESYJVFMIGYKG-UHFFFAOYSA-N
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Cite this record
CBID:322275 http://www.chembase.cn/molecule-322275.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
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IUPAC Traditional name
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1-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
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Synonyms
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1-(4-ethoxyphenyl)-2-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline
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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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15.180313
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.3109539
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LogD (pH = 7.4)
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3.0797095
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Log P
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3.3234239
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Molar Refractivity
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125.1306 cm3
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Polarizability
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49.194393 Å3
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Polar Surface Area
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63.15 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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3.28
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LOG S
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-6.37
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Polar Surface Area
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63.15 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