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7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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ChemBase ID:
510085
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Molecular Formular:
C16H22N4O3
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Molecular Mass:
318.37088
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Monoisotopic Mass:
318.16919058
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SMILES and InChIs
SMILES:
n12c(nnc1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2
Canonical SMILES:
COc1ccc(c(c1OC)OC)CN1CCn2c(CC1)nnc2
InChI:
InChI=1S/C16H22N4O3/c1-21-13-5-4-12(15(22-2)16(13)23-3)10-19-7-6-14-18-17-11-20(14)9-8-19/h4-5,11H,6-10H2,1-3H3
InChIKey:
JMGXWECFUOXQQB-UHFFFAOYSA-N
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Cite this record
CBID:510085 http://www.chembase.cn/molecule-510085.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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IUPAC Traditional name
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7-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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Synonyms
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7-(2,3,4-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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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)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-1.2495986
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LogD (pH = 7.4)
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0.23832269
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Log P
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0.44951054
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Molar Refractivity
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88.728 cm3
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Polarizability
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33.28018 Å3
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Polar Surface Area
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61.64 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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H Acceptors
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7
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H Donor
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0
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Log P
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-0.1
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LOG S
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-1.21
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Polar Surface Area
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61.64 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent