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N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
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ChemBase ID:
195616
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Molecular Formular:
C31H31N5O5
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Molecular Mass:
553.60834
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Monoisotopic Mass:
553.23251912
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SMILES and InChIs
SMILES:
c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C31H31N5O5/c1-39-22-10-7-20(8-11-22)14-17-36-28(32)23(19-24-29(36)34-27-6-4-5-16-35(27)31(24)38)30(37)33-15-13-21-9-12-25(40-2)26(18-21)41-3/h4-12,16,18-19,32H,13-15,17H2,1-3H3,(H,33,37)
InChIKey:
PHLBIVOCNVMCBE-UHFFFAOYSA-N
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Cite this record
CBID:195616 http://www.chembase.cn/molecule-195616.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
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IUPAC Traditional name
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N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.083226
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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2.9564714
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LogD (pH = 7.4)
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2.983936
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Log P
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2.9842978
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Molar Refractivity
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177.6677 cm3
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Polarizability
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58.730194 Å3
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Polar Surface Area
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116.55 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent