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1-[2-(cyclopropylamino)acetyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
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ChemBase ID:
410388
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Molecular Formular:
C16H24N4O4
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Molecular Mass:
336.38616
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Monoisotopic Mass:
336.17975527
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SMILES and InChIs
SMILES:
N1(C(=O)CNC2CC2)CC(C(=O)O)CN(Cc2onc(c2)C)CC1
Canonical SMILES:
Cc1noc(c1)CN1CCN(CC(C1)C(=O)O)C(=O)CNC1CC1
InChI:
InChI=1S/C16H24N4O4/c1-11-6-14(24-18-11)10-19-4-5-20(9-12(8-19)16(22)23)15(21)7-17-13-2-3-13/h6,12-13,17H,2-5,7-10H2,1H3,(H,22,23)
InChIKey:
KMOIDSBGJFRFPV-UHFFFAOYSA-N
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Cite this record
CBID:410388 http://www.chembase.cn/molecule-410388.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(cyclopropylamino)acetyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
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IUPAC Traditional name
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1-[2-(cyclopropylamino)acetyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
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Synonyms
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1-(N-cyclopropylglycyl)-4-[(3-methylisoxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
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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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3.5656912
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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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-5.2409735
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LogD (pH = 7.4)
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-3.702187
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Log P
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-3.5849402
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Molar Refractivity
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87.0194 cm3
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Polarizability
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33.574444 Å3
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Polar Surface Area
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98.91 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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7
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H Donor
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2
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Log P
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-0.94
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LOG S
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-2.16
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Polar Surface Area
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98.91 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