-
2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
-
ChemBase ID:
340314
-
Molecular Formular:
C27H29N5O3
-
Molecular Mass:
471.55086
-
Monoisotopic Mass:
471.22703981
-
SMILES and InChIs
SMILES:
n1c(n(c2c1cc(C(=O)N(CCc1ncccc1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
Canonical SMILES:
COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(CCc1ccccn1)C
InChI:
InChI=1S/C27H29N5O3/c1-5-24-29-21-16-18(27(34)31(2)15-13-19-10-8-9-14-28-19)17-22(25(21)32(24)3)30-26(33)20-11-6-7-12-23(20)35-4/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,30,33)
InChIKey:
ZYXRWTOETDWDBN-UHFFFAOYSA-N
-
Cite this record
CBID:340314 http://www.chembase.cn/molecule-340314.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
|
|
|
IUPAC Traditional name
|
2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
|
|
|
Synonyms
|
2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-N-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.424788
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.1112597
|
LogD (pH = 7.4)
|
3.3602355
|
Log P
|
3.3642719
|
Molar Refractivity
|
136.4342 cm3
|
Polarizability
|
52.19275 Å3
|
Polar Surface Area
|
89.35 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
2.92
|
LOG S
|
-6.5
|
Polar Surface Area
|
89.35 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent