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(8S)-2-(2,4-dimethoxyphenyl)-6-(prop-2-en-1-yl)-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:
200295
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Molecular Formular:
C25H25N3O4
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Molecular Mass:
431.4837
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Monoisotopic Mass:
431.1845063
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
Canonical SMILES:
C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
InChI:
InChI=1S/C25H25N3O4/c1-4-11-27-14-22(29)28-20(25(27)30)13-18-16-7-5-6-8-19(16)26-23(18)24(28)17-10-9-15(31-2)12-21(17)32-3/h4-10,12,20,24,26H,1,11,13-14H2,2-3H3/t20-,24?/m0/s1
InChIKey:
DTZIPHXAKGKTSN-QHELBMECSA-N
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Cite this record
CBID:200295 http://www.chembase.cn/molecule-200295.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-2-(2,4-dimethoxyphenyl)-6-(prop-2-en-1-yl)-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)-2-(2,4-dimethoxyphenyl)-6-(prop-2-en-1-yl)-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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15.167775
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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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LogD (pH = 5.5)
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2.4320142
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LogD (pH = 7.4)
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2.4320142
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Log P
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2.4320142
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Molar Refractivity
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120.4038 cm3
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Polarizability
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47.439682 Å3
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Polar Surface Area
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74.87 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