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(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

ChemBase ID: 410279
Molecular Formular: C23H28N2O4S
Molecular Mass: 428.54442
Monoisotopic Mass: 428.17697839
SMILES and InChIs

SMILES:
c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1c(c(OC)ccc1)OC
Canonical SMILES:
COc1c(OC)cccc1c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
InChI:
InChI=1S/C23H28N2O4S/c1-15-18(24-23(29-15)17-6-4-7-19(27-2)22(17)28-3)14-25-11-9-16(10-12-25)21(26)20-8-5-13-30-20/h4-8,13,16,21,26H,9-12,14H2,1-3H3
InChIKey:
QYXCDOBBHFCCQK-UHFFFAOYSA-N

Cite this record

CBID:410279 http://www.chembase.cn/molecule-410279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
IUPAC Traditional name
(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
Synonyms
(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 13.816769  H Acceptors
H Donor LogD (pH = 5.5) 1.4663986 
LogD (pH = 7.4) 3.0412974  Log P 3.3227768 
Molar Refractivity 127.6806 cm3 Polarizability 45.944637 Å3
Polar Surface Area 67.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.39  LOG S -4.28 
Polar Surface Area 67.96 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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