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Oprea1_202264,Oprea1_362189,CBDivE_003111,ZINC00919135,BAS 00294817,N-

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摘 要:Oprea1_202264,Oprea1_362189,CBDivE_003111,ZINC00919135,BAS 00294817,N-(3,5-Bis-acetylamino-2,4,6-triphenoxy-phenyl)-acetamide, N-[3,5-diacetamido-2,4,6-tris(phenoxy)phenyl]acetamide,Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1OC2=CC=CC=C2)NC(=O)C)OC3=CC=
[Synonyms]
Oprea1_202264
Oprea1_362189
CBDivE_003111
ZINC00919135
BAS 00294817
N-(3,5-Bis-acetylamino-2,4,6-triphenoxy-phenyl)-acetamide

[Structure]
Oprea1_202264,Oprea1_362189,CBDivE_003111,ZINC00919135,BAS 00294817,N-

[ Properties Computed from Structure]
Molecular Weight525.55188 [g/mol]
Molecular FormulaC30H27N3O6
XLogP4.2
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count4
Exact Mass525.189986
MonoIsotopic Mass525.189986
Topological Polar Surface Area115
Heavy Atom Count39
Formal Charge0
Complexity684
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: N-[3,5-diacetamido-2,4,6-tris(phenoxy)phenyl]acetamide
Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1OC2=CC=CC=C2)NC(=O)C)OC3=CC=CC=C3)NC(=O)C)OC4=CC=
CC=C4
InChI: InChI=1/C30H27N3O6/c1-19(34)31-25-28(37-22-13-7-4-8-14-22)26(32-20(2)35)
30(39-24-17-11-6-12-18-24)27(33-21(3)36)29(25)38-23-15-9-5-10-16-23/h4-
18H,1-3H3,(H,31,34)(H,32,35)(H,33,36)/f/h31-33H

 
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