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N-[(1-hydroxycyclohexyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

ChemBase ID: 510152
Molecular Formular: C21H27N3O3
Molecular Mass: 369.45738
Monoisotopic Mass: 369.20524174
SMILES and InChIs

SMILES:
c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NCC1(O)CCCCC1
Canonical SMILES:
O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCC1(O)CCCCC1
InChI:
InChI=1S/C21H27N3O3/c25-20(22-15-21(26)9-4-1-5-10-21)18-14-27-19(23-18)13-24-11-8-16-6-2-3-7-17(16)12-24/h2-3,6-7,14,26H,1,4-5,8-13,15H2,(H,22,25)
InChIKey:
JFMSUDDBTXPLTL-UHFFFAOYSA-N

Cite this record

CBID:510152 http://www.chembase.cn/molecule-510152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1-hydroxycyclohexyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
IUPAC Traditional name
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-oxazole-4-carboxamide
Synonyms
2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-oxazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.206752  H Acceptors
H Donor LogD (pH = 5.5) 1.554968 
LogD (pH = 7.4) 2.1695304  Log P 2.187166 
Molar Refractivity 103.3585 cm3 Polarizability 39.61343 Å3
Polar Surface Area 78.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.65  LOG S -3.3 
Polar Surface Area 78.6 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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