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

ChemBase ID: 360277
Molecular Formular: C30H26N2O5S
Molecular Mass: 526.60284
Monoisotopic Mass: 526.15624294
SMILES and InChIs

SMILES:
c1(csc2c1cccc2)c1cc(c(OCC(=O)Nc2cc3c(OCO3)cc2)cc1)CN(Cc1cocc1)C
Canonical SMILES:
CN(Cc1cc(ccc1OCC(=O)Nc1ccc2c(c1)OCO2)c1csc2c1cccc2)Cc1cocc1
InChI:
InChI=1S/C30H26N2O5S/c1-32(14-20-10-11-34-16-20)15-22-12-21(25-18-38-29-5-3-2-4-24(25)29)6-8-26(22)35-17-30(33)31-23-7-9-27-28(13-23)37-19-36-27/h2-13,16,18H,14-15,17,19H2,1H3,(H,31,33)
InChIKey:
VTBOWPPVRKJOKV-UHFFFAOYSA-N

Cite this record

CBID:360277 http://www.chembase.cn/molecule-360277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-yl)-2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]acetamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-yl)-2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]acetamide
Synonyms
N-1,3-benzodioxol-5-yl-2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 16786175 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.583588  H Acceptors
H Donor LogD (pH = 5.5) 3.7875533 
LogD (pH = 7.4) 5.3804893  Log P 5.680459 
Molar Refractivity 146.795 cm3 Polarizability 58.557903 Å3
Polar Surface Area 73.17 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.65  LOG S -5.81 
Polar Surface Area 73.17 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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