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methyl 3-(2-methoxybenzamido)-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate

ChemBase ID: 341525
Molecular Formular: C22H21N3O6
Molecular Mass: 423.41864
Monoisotopic Mass: 423.14303541
SMILES and InChIs

SMILES:
c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)c3c(OC)cccc3)c2)c(nco1)C
Canonical SMILES:
COC(=O)c1cc(CNC(=O)c2ocnc2C)cc(c1)NC(=O)c1ccccc1OC
InChI:
InChI=1S/C22H21N3O6/c1-13-19(31-12-24-13)21(27)23-11-14-8-15(22(28)30-3)10-16(9-14)25-20(26)17-6-4-5-7-18(17)29-2/h4-10,12H,11H2,1-3H3,(H,23,27)(H,25,26)
InChIKey:
HHNVAMKIJGPPLG-UHFFFAOYSA-N

Cite this record

CBID:341525 http://www.chembase.cn/molecule-341525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-methoxybenzamido)-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
IUPAC Traditional name
methyl 3-(2-methoxybenzamido)-5-{[(4-methyl-1,3-oxazol-5-yl)formamido]methyl}benzoate
Synonyms
methyl 3-[(2-methoxybenzoyl)amino]-5-({[(4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)benzoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14031187 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 11.777417  H Acceptors
H Donor LogD (pH = 5.5) 1.7029881 
LogD (pH = 7.4) 1.7029718  Log P 1.7029885 
Molar Refractivity 113.8461 cm3 Polarizability 41.976273 Å3
Polar Surface Area 119.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -5.26 
Polar Surface Area 119.76 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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