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6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

ChemBase ID: 340884
Molecular Formular: C17H21N3O2S
Molecular Mass: 331.43254
Monoisotopic Mass: 331.13544793
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(cc1)C)C(=O)N1CCN(Cc2sccc2)CCC1
Canonical SMILES:
Cc1ccc(c(=O)[nH]1)C(=O)N1CCCN(CC1)Cc1cccs1
InChI:
InChI=1S/C17H21N3O2S/c1-13-5-6-15(16(21)18-13)17(22)20-8-3-7-19(9-10-20)12-14-4-2-11-23-14/h2,4-6,11H,3,7-10,12H2,1H3,(H,18,21)
InChIKey:
GRABAQBAMAPYTC-UHFFFAOYSA-N

Cite this record

CBID:340884 http://www.chembase.cn/molecule-340884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
IUPAC Traditional name
6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
Synonyms
6-methyl-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.752192  H Acceptors
H Donor LogD (pH = 5.5) -1.4716438 
LogD (pH = 7.4) 0.29182437  Log P 0.99102104 
Molar Refractivity 93.9723 cm3 Polarizability 34.933964 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.56  LOG S -2.1 
Polar Surface Area 56.41 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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