-
N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-4-carboxamide
-
ChemBase ID:
320744
-
Molecular Formular:
C27H31N3O5S
-
Molecular Mass:
509.61714
-
Monoisotopic Mass:
509.19844211
-
SMILES and InChIs
SMILES:
N(C(=O)c1ccncc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
Canonical SMILES:
COc1cc(CN(C(=O)c2ccncc2)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
InChI:
InChI=1S/C27H31N3O5S/c1-33-23-15-20(16-24(34-2)25(23)35-13-8-19-9-14-36-18-19)17-30(22-5-3-4-10-29-26(22)31)27(32)21-6-11-28-12-7-21/h6-7,9,11-12,14-16,18,22H,3-5,8,10,13,17H2,1-2H3,(H,29,31)/t22-/m0/s1
InChIKey:
IIPBBOSQXDRFHC-QFIPXVFZSA-N
-
Cite this record
CBID:320744 http://www.chembase.cn/molecule-320744.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-4-carboxamide
|
|
|
IUPAC Traditional name
|
N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-4-carboxamide
|
|
|
Synonyms
|
N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]isonicotinamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.441438
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.0529823
|
LogD (pH = 7.4)
|
3.0556066
|
Log P
|
3.0556407
|
Molar Refractivity
|
137.9393 cm3
|
Polarizability
|
52.822155 Å3
|
Polar Surface Area
|
89.99 Å2
|
Rotatable Bonds
|
10
|
Lipinski's Rule of Five
|
false
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
3.07
|
LOG S
|
-5.27
|
Polar Surface Area
|
89.99 Å2
|
Rotatable Bonds
|
8
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent