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N-[5-({2-[(2-methoxyphenyl)carbamoyl]ethyl}carbamoyl)-2-methylphenyl]cyclopropanecarboxamide

ChemBase ID: 510169
Molecular Formular: C22H25N3O4
Molecular Mass: 395.4516
Monoisotopic Mass: 395.1845063
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(C(=O)NCCC(=O)Nc2c(OC)cccc2)ccc1C)C1CC1
Canonical SMILES:
COc1ccccc1NC(=O)CCNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
InChI:
InChI=1S/C22H25N3O4/c1-14-7-8-16(13-18(14)25-22(28)15-9-10-15)21(27)23-12-11-20(26)24-17-5-3-4-6-19(17)29-2/h3-8,13,15H,9-12H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKey:
SEVWFCVXMKCJDY-UHFFFAOYSA-N

Cite this record

CBID:510169 http://www.chembase.cn/molecule-510169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[5-({2-[(2-methoxyphenyl)carbamoyl]ethyl}carbamoyl)-2-methylphenyl]cyclopropanecarboxamide
IUPAC Traditional name
N-[5-({2-[(2-methoxyphenyl)carbamoyl]ethyl}carbamoyl)-2-methylphenyl]cyclopropanecarboxamide
Synonyms
3-[(cyclopropylcarbonyl)amino]-N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-4-methylbenzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40483773 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 12.43166  H Acceptors
H Donor LogD (pH = 5.5) 2.5701165 
LogD (pH = 7.4) 2.570113  Log P 2.5701168 
Molar Refractivity 112.861 cm3 Polarizability 41.61061 Å3
Polar Surface Area 96.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.19  LOG S -3.1 
Polar Surface Area 96.53 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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