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2-[5-[(4-tert-butylbenzoyl)amino]-1,,3-oxazol-4-yl]-5-hydroxy-6-oxo-3

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摘 要: 2-[5-[(4-tert-butylbenzoyl)amino]-1,,3-oxazol-4-yl]-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic acid,Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(N=CO2)C3=NC(=O)C(=C(N3)C(=O)O)O,InChI: InChI=1/C19H18N4O6/c1-19(2,,3)10-6-4-9(5-7-10)15(25)23-17-12
[Synonyms]

[Structure]
 2-[5-[(4-tert-butylbenzoyl)amino]-1,,3-oxazol-4-yl]-5-hydroxy-6-oxo-3

[ Properties Computed from Structure]
Molecular Weight398.36942 [g/mol]
Molecular FormulaC19H18N4O6
XLogP1.2
H-Bond Donor4
H-Bond Acceptor8
Rotatable Bond Count5
Tautomer Count28
Exact Mass398.122634
MonoIsotopic Mass398.122634
Topological Polar Surface Area154
Heavy Atom Count29
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[5-[(4-tert-butylbenzoyl)amino]-1,
3-oxazol-4-yl]-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic acid
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(N=CO2)C3=NC(=O)C(=C(N3)C(=O)O)O
InChI: InChI=1/C19H18N4O6/c1-19(2,
3)10-6-4-9(5-7-10)15(25)23-17-12(20-8-29-17)14-21-11(18(27)28)13(24)16
(26)22-14/h4-8,24H,1-3H3,(H,23,25)(H,27,28)(H,21,22,26)/f/h21,23,27H

 
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