Home > Compound List > Compound details
 molecular structure
click picture or here to close

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

ChemBase ID: 340591
Molecular Formular: C19H27N5O3
Molecular Mass: 373.44938
Monoisotopic Mass: 373.21138975
SMILES and InChIs

SMILES:
c1(nc2c(n1C)ccc(C(=O)NCCN1CCOCC1)c2)N1C[C@H](CC1)O
Canonical SMILES:
O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCN1CCOCC1
InChI:
InChI=1S/C19H27N5O3/c1-22-17-3-2-14(18(26)20-5-7-23-8-10-27-11-9-23)12-16(17)21-19(22)24-6-4-15(25)13-24/h2-3,12,15,25H,4-11,13H2,1H3,(H,20,26)/t15-/m0/s1
InChIKey:
RGLRASPMQKABEQ-HNNXBMFYSA-N

Cite this record

CBID:340591 http://www.chembase.cn/molecule-340591.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
IUPAC Traditional name
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
Synonyms
2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(4-morpholinyl)ethyl]-1H-benzimidazole-5-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13899070 external link Add to cart
Data Source Data ID Price
ChemBridge
13899070 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.432846  H Acceptors
H Donor LogD (pH = 5.5) -0.3252872 
LogD (pH = 7.4) 0.39004847  Log P 0.4080342 
Molar Refractivity 103.6947 cm3 Polarizability 40.17552 Å3
Polar Surface Area 82.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.07  LOG S -2.32 
Polar Surface Area 82.86 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle