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1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
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ChemBase ID:
340072
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Molecular Formular:
C14H23N5O3
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Molecular Mass:
309.36412
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Monoisotopic Mass:
309.18008962
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC(CN(CC2)C2CCOCC2)O)n[nH]nc1C
Canonical SMILES:
OC1CN(CCN(C1)C(=O)c1n[nH]nc1C)C1CCOCC1
InChI:
InChI=1S/C14H23N5O3/c1-10-13(16-17-15-10)14(21)19-5-4-18(8-12(20)9-19)11-2-6-22-7-3-11/h11-12,20H,2-9H2,1H3,(H,15,16,17)
InChIKey:
UJTHYYRRFHIRMO-UHFFFAOYSA-N
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Cite this record
CBID:340072 http://www.chembase.cn/molecule-340072.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
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IUPAC Traditional name
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1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
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Synonyms
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1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol
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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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9.3551445
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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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-3.934234
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LogD (pH = 7.4)
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-2.1796892
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Log P
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-1.7028713
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Molar Refractivity
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82.2534 cm3
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Polarizability
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30.745806 Å3
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Polar Surface Area
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94.58 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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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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Log P
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-0.45
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LOG S
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-2.38
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Polar Surface Area
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94.58 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