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N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylazepane-2-carboxamide

ChemBase ID: 340280
Molecular Formular: C16H22F2N2O2
Molecular Mass: 312.3548864
Monoisotopic Mass: 312.16493439
SMILES and InChIs

SMILES:
c1(c(c(CNC(=O)C2N(C)CCCCC2)ccc1OC)F)F
Canonical SMILES:
COc1ccc(c(c1F)F)CNC(=O)C1CCCCCN1C
InChI:
InChI=1S/C16H22F2N2O2/c1-20-9-5-3-4-6-12(20)16(21)19-10-11-7-8-13(22-2)15(18)14(11)17/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,21)
InChIKey:
UXTWQIOPAHMZKG-UHFFFAOYSA-N

Cite this record

CBID:340280 http://www.chembase.cn/molecule-340280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylazepane-2-carboxamide
IUPAC Traditional name
N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylazepane-2-carboxamide
Synonyms
N-(2,3-difluoro-4-methoxybenzyl)-1-methylazepane-2-carboxamide

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 13.814023  H Acceptors
H Donor LogD (pH = 5.5) -0.01854611 
LogD (pH = 7.4) 1.7450382  Log P 2.443983 
Molar Refractivity 80.7885 cm3 Polarizability 30.8108 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.96  LOG S -3.15 
Polar Surface Area 41.57 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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