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N-[2-(3-phenoxyphenyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
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ChemBase ID:
370019
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Molecular Formular:
C21H23N5O2
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Molecular Mass:
377.43962
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Monoisotopic Mass:
377.185175
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SMILES and InChIs
SMILES:
c12n(nnn1)CCCCC2C(=O)NCCc1cc(Oc2ccccc2)ccc1
Canonical SMILES:
O=C(C1CCCCn2c1nnn2)NCCc1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C21H23N5O2/c27-21(19-11-4-5-14-26-20(19)23-24-25-26)22-13-12-16-7-6-10-18(15-16)28-17-8-2-1-3-9-17/h1-3,6-10,15,19H,4-5,11-14H2,(H,22,27)
InChIKey:
QSPXTTHACVUIHH-UHFFFAOYSA-N
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Cite this record
CBID:370019 http://www.chembase.cn/molecule-370019.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3-phenoxyphenyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
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IUPAC Traditional name
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N-[2-(3-phenoxyphenyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
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Synonyms
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N-[2-(3-phenoxyphenyl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
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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)
Acid pKa
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15.043844
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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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3.2567506
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LogD (pH = 7.4)
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3.2567506
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Log P
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3.2567506
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Molar Refractivity
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118.6916 cm3
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Polarizability
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40.446453 Å3
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Polar Surface Area
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81.93 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.61
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LOG S
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-4.18
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Polar Surface Area
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81.93 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent