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Oprea1_846267,ASN 03436296, N-cyclohexyl-N'-[2,,5-dimethoxy-4-(thiophe

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摘 要:Oprea1_846267,ASN 03436296, N-cyclohexyl-N'-[2,,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]butanediamide,Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CS2)OC)NC(=O)CCC(=O)NC3CCCCC3,InChI: InChI=1/C23H29N3O5S/c1-30-18-14-17(26-23(29)20-9-6-12-32-2
[Synonyms]
Oprea1_846267
ASN 03436296

[Structure]
Oprea1_846267,ASN 03436296, N-cyclohexyl-N'-[2,,5-dimethoxy-4-(thiophe

[ Properties Computed from Structure]
Molecular Weight459.55846 [g/mol]
Molecular FormulaC23H29N3O5S
XLogP1.7
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count8
Exact Mass459.182792
MonoIsotopic Mass459.182792
Topological Polar Surface Area106
Heavy Atom Count32
Formal Charge0
Complexity643
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-cyclohexyl-N'-[2,
5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]butanediamide
Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CS2)OC)NC(=O)CCC(=O)NC3CCCCC3
InChI: InChI=1/C23H29N3O5S/c1-30-18-14-17(26-23(29)20-9-6-12-32-20)19(31-2)13-
16(18)25-22(28)11-10-21(27)24-15-7-4-3-5-8-15/h6,9,12-15H,3-5,7-8,
10-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/f/h24-26H

 
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