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N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)propanamide

ChemBase ID: 341705
Molecular Formular: C24H31N3O3
Molecular Mass: 409.52124
Monoisotopic Mass: 409.23654187
SMILES and InChIs

SMILES:
N([C@@H]1C(=O)NCCCC1)(C(=O)CC)Cc1ccc(cc1)OCCCc1cnccc1
Canonical SMILES:
CCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
InChI:
InChI=1S/C24H31N3O3/c1-2-23(28)27(22-9-3-4-15-26-24(22)29)18-20-10-12-21(13-11-20)30-16-6-8-19-7-5-14-25-17-19/h5,7,10-14,17,22H,2-4,6,8-9,15-16,18H2,1H3,(H,26,29)/t22-/m0/s1
InChIKey:
GWBMXZULRUMWCN-QFIPXVFZSA-N

Cite this record

CBID:341705 http://www.chembase.cn/molecule-341705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)propanamide
IUPAC Traditional name
N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)propanamide
Synonyms
N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14055943 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.050744  H Acceptors
H Donor LogD (pH = 5.5) 2.6021879 
LogD (pH = 7.4) 2.876007  Log P 2.8814712 
Molar Refractivity 116.4645 cm3 Polarizability 45.24771 Å3
Polar Surface Area 71.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.99  LOG S -3.16 
Polar Surface Area 71.53 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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