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6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-methyl-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:
195511
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Molecular Formular:
C22H21N5O3
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Molecular Mass:
403.43384
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Monoisotopic Mass:
403.16443956
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SMILES and InChIs
SMILES:
c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NC
Canonical SMILES:
CNC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1
InChI:
InChI=1S/C22H21N5O3/c1-24-21(28)16-13-17-20(25-18-5-3-4-11-26(18)22(17)29)27(19(16)23)12-10-14-6-8-15(30-2)9-7-14/h3-9,11,13,23H,10,12H2,1-2H3,(H,24,28)
InChIKey:
QXPABZAHAVUOTQ-UHFFFAOYSA-N
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Cite this record
CBID:195511 http://www.chembase.cn/molecule-195511.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-methyl-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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6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-methyl-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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15.315273
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.2583916
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LogD (pH = 7.4)
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1.2861403
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Log P
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1.2865059
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Molar Refractivity
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135.3737 cm3
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Polarizability
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42.260838 Å3
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Polar Surface Area
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98.09 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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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