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Oprea1_344476,ZINC00881473,ASN 03433311,3-Chloro-N-[2,5-diethoxy-4-(3-

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摘 要:Oprea1_344476,ZINC00881473,ASN 03433311,3-Chloro-N-[2,5-diethoxy-4-(3-methyl-butyrylamino)-phenyl]-benzamide, 3-chloro-N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]benzamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)Cl)OCC)NC(=O)CC(C)C,
[Synonyms]
Oprea1_344476
ZINC00881473
ASN 03433311
3-Chloro-N-[2,5-diethoxy-4-(3-methyl-butyrylamino)-phenyl]-benzamide

[Structure]
Oprea1_344476,ZINC00881473,ASN 03433311,3-Chloro-N-[2,5-diethoxy-4-(3-

[ Properties Computed from Structure]
Molecular Weight418.91378 [g/mol]
Molecular FormulaC22H27ClN2O4
XLogP4.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count4
Exact Mass418.165935
MonoIsotopic Mass418.165935
Topological Polar Surface Area76.7
Heavy Atom Count29
Formal Charge0
Complexity531
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: 3-chloro-N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]benzamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)Cl)OCC)NC(=O)CC(C)C
InChI: InChI=1/C22H27ClN2O4/c1-5-28-19-13-18(25-22(27)15-8-7-9-16(23)11-15)20
(29-6-2)12-17(19)24-21(26)10-14(3)4/h7-9,11-14H,5-6,10H2,1-4H3,(H,24,
26)(H,25,27)/f/h24-25H

 
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