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2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

ChemBase ID: 510049
Molecular Formular: C18H21N3O3
Molecular Mass: 327.37764
Monoisotopic Mass: 327.15829155
SMILES and InChIs

SMILES:
n1(nc(ccc1=O)C)CC(=O)NCC1Cc2c(OCC1)cccc2
Canonical SMILES:
O=C(Cn1nc(C)ccc1=O)NCC1CCOc2c(C1)cccc2
InChI:
InChI=1S/C18H21N3O3/c1-13-6-7-18(23)21(20-13)12-17(22)19-11-14-8-9-24-16-5-3-2-4-15(16)10-14/h2-7,14H,8-12H2,1H3,(H,19,22)
InChIKey:
ZLRBHGRXCGEGTB-UHFFFAOYSA-N

Cite this record

CBID:510049 http://www.chembase.cn/molecule-510049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
IUPAC Traditional name
2-(3-methyl-6-oxopyridazin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
Synonyms
2-(3-methyl-6-oxopyridazin-1(6H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40463366 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.14536  H Acceptors
H Donor LogD (pH = 5.5) 1.0129669 
LogD (pH = 7.4) 1.0129669  Log P 1.0129669 
Molar Refractivity 91.3094 cm3 Polarizability 34.559803 Å3
Polar Surface Area 71.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.63  LOG S -2.12 
Polar Surface Area 73.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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