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N-(2-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]formamido}ethyl)pyridine-3-carboxamide

ChemBase ID: 470050
Molecular Formular: C21H25N3O3
Molecular Mass: 367.4415
Monoisotopic Mass: 367.18959168
SMILES and InChIs

SMILES:
C1(C(C1)(C)C)(C(=O)NCCNC(=O)c1cnccc1)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCNC(=O)c1cccnc1
InChI:
InChI=1S/C21H25N3O3/c1-20(2)14-21(20,16-6-8-17(27-3)9-7-16)19(26)24-12-11-23-18(25)15-5-4-10-22-13-15/h4-10,13H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKey:
OZMZANNJCGMNPL-UHFFFAOYSA-N

Cite this record

CBID:470050 http://www.chembase.cn/molecule-470050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]formamido}ethyl)pyridine-3-carboxamide
IUPAC Traditional name
N-(2-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]formamido}ethyl)pyridine-3-carboxamide
Synonyms
N-[2-({[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)ethyl]nicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Acceptors H Donor
Log P 1.97  LOG S -3.56 
Polar Surface Area 80.32 Å2 Rotatable Bonds
H Donor LogD (pH = 5.5) 1.7456605 
LogD (pH = 7.4) 1.7506971  Log P 1.750762 
Molar Refractivity 102.7519 cm3 Polarizability 39.58834 Å3
Polar Surface Area 80.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.806388 
H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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