-
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
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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.583588
|
H Acceptors
|
5
|
H Donor
|
1
|
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
|
9
|
Lipinski's Rule of Five
|
false
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
5.65
|
LOG S
|
-5.81
|
Polar Surface Area
|
73.17 Å2
|
Rotatable Bonds
|
9
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent