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ZINC00881405,BAS 02816078,AG-690/15429703, 4-methyl-N-[4-[[(3,4,,5-tri

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摘 要:ZINC00881405,BAS 02816078,AG-690/15429703, 4-methyl-N-[4-[[(3,4,,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide,Canonical SMILES: CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NNC(=O)C3=CC(=C(C(=C3)OC)OC)OC,InChI: InChI=1/C25H25N3O6/c1-15-5-7-16(8-6-15
[Synonyms]
ZINC00881405
BAS 02816078
AG-690/15429703

[Structure]
ZINC00881405,BAS 02816078,AG-690/15429703, 4-methyl-N-[4-[[(3,4,,5-tri

[ Properties Computed from Structure]
Molecular Weight463.4825 [g/mol]
Molecular FormulaC25H25N3O6
XLogP3.8
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count10
Exact Mass463.174336
MonoIsotopic Mass463.174336
Topological Polar Surface Area115
Heavy Atom Count34
Formal Charge0
Complexity674
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: 4-methyl-N-[4-[[(3,4,
5-trimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
Canonical SMILES: CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NNC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI: InChI=1/C25H25N3O6/c1-15-5-7-16(8-6-15)23(29)26-19-11-9-17(10-12-19)24
(30)27-28-25(31)18-13-20(32-2)22(34-4)21(14-18)33-3/h5-14H,1-4H3,(H,26,
29)(H,27,30)(H,28,31)/f/h26-28H

 
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