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3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

ChemBase ID: 341203
Molecular Formular: C16H23NO3
Molecular Mass: 277.35872
Monoisotopic Mass: 277.1677936
SMILES and InChIs

SMILES:
C(=O)(NCC1OCCOC1)CCc1cc(c(cc1)C)C
Canonical SMILES:
O=C(CCc1ccc(c(c1)C)C)NCC1COCCO1
InChI:
InChI=1S/C16H23NO3/c1-12-3-4-14(9-13(12)2)5-6-16(18)17-10-15-11-19-7-8-20-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,17,18)
InChIKey:
YNFLVBJUKALRHC-UHFFFAOYSA-N

Cite this record

CBID:341203 http://www.chembase.cn/molecule-341203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
IUPAC Traditional name
3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
Synonyms
3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13986750 external link Add to cart
Data Source Data ID Price
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Log P 1.7  LOG S -2.67 
Polar Surface Area 47.56 Å2 Rotatable Bonds
H Acceptors H Donor
Molar Refractivity 78.5561 cm3 Polarizability 30.452894 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.888806 
H Acceptors H Donor
LogD (pH = 5.5) 2.29343  LogD (pH = 7.4) 2.29343 
Log P 2.29343 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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