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

N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

ChemBase ID: 470098
Molecular Formular: C20H22N4O3
Molecular Mass: 366.41368
Monoisotopic Mass: 366.16919058
SMILES and InChIs

SMILES:
n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1noc2c1CCCC2)C
Canonical SMILES:
O=C(N(Cc1noc2c1CCCC2)C)Cn1nc(C)c2c(c1=O)cccc2
InChI:
InChI=1S/C20H22N4O3/c1-13-14-7-3-4-8-15(14)20(26)24(21-13)12-19(25)23(2)11-17-16-9-5-6-10-18(16)27-22-17/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKey:
GJAYEWHLDZHAGD-UHFFFAOYSA-N

Cite this record

CBID:470098 http://www.chembase.cn/molecule-470098.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
IUPAC Traditional name
N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
Synonyms
N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33896344 external link Add to cart
Data Source Data ID Price
ChemBridge
33896344 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 15.585734  H Acceptors
H Donor LogD (pH = 5.5) 1.5639403 
LogD (pH = 7.4) 1.5639412  Log P 1.5639412 
Molar Refractivity 101.6393 cm3 Polarizability 37.49903 Å3
Polar Surface Area 79.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.07  LOG S -2.79 
Polar Surface Area 81.23 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