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Oprea1_158806,Oprea1_640771,ASN 03432008, N-[4-(2,5-dimethoxyphenyl)-1

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摘 要:Oprea1_158806,Oprea1_640771,ASN 03432008, N-[4-(2,5-dimethoxyphenyl)-1,,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide,Canonical SMILES: COC1=CC(=C(C=C1)OC)C2=CSC(=N2)N(CCCN3CCOCC3)C(=O)C4=CC(=CC=C4)[N+](=O),[O-],InChI: InChI=1/C25H28N4O
[Synonyms]
Oprea1_158806
Oprea1_640771
ASN 03432008

[Structure]
Oprea1_158806,Oprea1_640771,ASN 03432008, N-[4-(2,5-dimethoxyphenyl)-1

[ Properties Computed from Structure]
Molecular Weight512.57802 [g/mol]
Molecular FormulaC25H28N4O6S
XLogP3.5
H-Bond Donor0
H-Bond Acceptor8
Rotatable Bond Count9
Exact Mass512.172955
MonoIsotopic Mass512.172955
Topological Polar Surface Area107
Heavy Atom Count36
Formal Charge0
Complexity721
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-[4-(2,5-dimethoxyphenyl)-1,
3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
Canonical SMILES: COC1=CC(=C(C=C1)OC)C2=CSC(=N2)N(CCCN3CCOCC3)C(=O)C4=CC(=CC=C4)[N+](=O)
[O-]
InChI: InChI=1/C25H28N4O6S/c1-33-20-7-8-23(34-2)21(16-20)22-17-36-25(26-22)28
(10-4-9-27-11-13-35-14-12-27)24(30)18-5-3-6-19(15-18)29(31)32/h3,5-8,
15-17H,4,9-14H2,1-2H3

 
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