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Oprea1_501896,Oprea1_622896,ASN 03431613, N-[2-(3,4-dimethoxyphenyl)et

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摘 要:Oprea1_501896,Oprea1_622896,ASN 03431613, N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,,3-thiazol-2-yl]cyclohexanecarboxamide,Canonical SMILES: COC1=CC(=C(C=C1)OC)C2=CSC(=N2)N(CCC3=CC(=C(C=C3)OC)OC)C(=O)C4CCCCC4,InChI: InChI=1/C28H34
[Synonyms]
Oprea1_501896
Oprea1_622896
ASN 03431613

[Structure]
Oprea1_501896,Oprea1_622896,ASN 03431613, N-[2-(3,4-dimethoxyphenyl)et

[ Properties Computed from Structure]
Molecular Weight510.64496 [g/mol]
Molecular FormulaC28H34N2O5S
XLogP5.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count10
Exact Mass510.218843
MonoIsotopic Mass510.218843
Topological Polar Surface Area70.1
Heavy Atom Count36
Formal Charge0
Complexity678
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-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,
3-thiazol-2-yl]cyclohexanecarboxamide
Canonical SMILES: COC1=CC(=C(C=C1)OC)C2=CSC(=N2)N(CCC3=CC(=C(C=C3)OC)OC)C(=O)C4CCCCC4
InChI: InChI=1/C28H34N2O5S/c1-32-21-11-13-24(33-2)22(17-21)23-18-36-28(29-23)30
(27(31)20-8-6-5-7-9-20)15-14-19-10-12-25(34-3)26(16-19)35-4/h10-13,
16-18,20H,5-9,14-15H2,1-4H3

 
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