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(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200596
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Molecular Formular:
C27H20Cl2N4O2
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Molecular Mass:
503.3793
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Monoisotopic Mass:
502.09633126
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SMILES and InChIs
SMILES:
N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1c(Cl)cccc1Cl
Canonical SMILES:
O=C1N(/N=C/c2c(Cl)cccc2Cl)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
InChI:
InChI=1S/C27H20Cl2N4O2/c28-20-10-6-11-21(29)19(20)14-30-32-15-24(34)33-23(27(32)35)13-18-17-9-4-5-12-22(17)31-25(18)26(33)16-7-2-1-3-8-16/h1-12,14,23,26,31H,13,15H2/b30-14+/t23-,26?/m0/s1
InChIKey:
HPMXFJFLTDDSFA-KLQVVIRZSA-N
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Cite this record
CBID:200596 http://www.chembase.cn/molecule-200596.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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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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15.074601
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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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5.1397657
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LogD (pH = 7.4)
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5.1397686
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Log P
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5.1397686
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Molar Refractivity
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136.1267 cm3
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Polarizability
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53.025692 Å3
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Polar Surface Area
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68.77 Å2
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Rotatable Bonds
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3
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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