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2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

ChemBase ID: 321308
Molecular Formular: C27H29N5O6
Molecular Mass: 519.54906
Monoisotopic Mass: 519.21178367
SMILES and InChIs

SMILES:
c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(Cc1onc(c1)C)C)C
Canonical SMILES:
CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N(Cc1onc(c1)C)C)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C27H29N5O6/c1-17-9-22(37-28-17)13-32(4)27(33)15-34-24-7-5-19(20-6-8-25-26(11-20)36-16-35-25)10-21(24)12-31(3)14-23-18(2)29-38-30-23/h5-11H,12-16H2,1-4H3
InChIKey:
ANJBXVBOVGPBSI-UHFFFAOYSA-N

Cite this record

CBID:321308 http://www.chembase.cn/molecule-321308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
IUPAC Traditional name
2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
Synonyms
2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11129535 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 16.554083  H Acceptors
H Donor LogD (pH = 5.5) 1.133601 
LogD (pH = 7.4) 1.7921977  Log P 1.8123733 
Molar Refractivity 139.2433 cm3 Polarizability 53.864525 Å3
Polar Surface Area 116.19 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 
H Acceptors 10  H Donor
Log P 2.12  LOG S -2.69 
Polar Surface Area 116.19 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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