-
N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
-
ChemBase ID:
321531
-
Molecular Formular:
C30H34N4O3
-
Molecular Mass:
498.61596
-
Monoisotopic Mass:
498.26309097
-
SMILES and InChIs
SMILES:
c1(nc(c(o1)C)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C)c1c(NC(=O)CC2CCCC2)cccc1
Canonical SMILES:
O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C)CC1CCCC1
InChI:
InChI=1S/C30H34N4O3/c1-17-13-18(2)27-23(14-17)19(3)28(34-27)29(36)31-16-25-20(4)37-30(33-25)22-11-7-8-12-24(22)32-26(35)15-21-9-5-6-10-21/h7-8,11-14,21,34H,5-6,9-10,15-16H2,1-4H3,(H,31,36)(H,32,35)
InChIKey:
KTGCCMLJDABBCS-UHFFFAOYSA-N
-
Cite this record
CBID:321531 http://www.chembase.cn/molecule-321531.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
|
|
|
Synonyms
|
N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
LogD (pH = 7.4)
|
5.6740007
|
Log P
|
5.6740026
|
Molar Refractivity
|
157.2111 cm3
|
Polarizability
|
56.484932 Å3
|
Polar Surface Area
|
100.02 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
false
|
Acid pKa
|
12.716834
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
5.6739993
|
Log P
|
4.81
|
LOG S
|
-8.99
|
Polar Surface Area
|
100.02 Å2
|
Rotatable Bonds
|
7
|
H Acceptors
|
4
|
H Donor
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent