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3-methyl-8-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

ChemBase ID: 323389
Molecular Formular: C18H21N3O5
Molecular Mass: 359.37644
Monoisotopic Mass: 359.14812079
SMILES and InChIs

SMILES:
n1(c(=O)oc2c1cccc2)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
Canonical SMILES:
CN1CC2(OC1=O)CCCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
InChI:
InChI=1S/C18H21N3O5/c1-19-12-18(26-16(19)23)7-4-9-20(10-8-18)15(22)11-21-13-5-2-3-6-14(13)25-17(21)24/h2-3,5-6H,4,7-12H2,1H3
InChIKey:
BKXLBKMMSKBJFX-UHFFFAOYSA-N

Cite this record

CBID:323389 http://www.chembase.cn/molecule-323389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-8-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
IUPAC Traditional name
3-methyl-8-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
Synonyms
3-methyl-8-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11429017 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 15.1928425  H Acceptors
H Donor LogD (pH = 5.5) 0.45668355 
LogD (pH = 7.4) 0.45668355  Log P 0.45668355 
Molar Refractivity 90.9914 cm3 Polarizability 35.317646 Å3
Polar Surface Area 79.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.18  LOG S -2.83 
Polar Surface Area 84.99 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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