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ZINC00922413 (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)-(2-thiophen-2-ylac

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摘 要:ZINC00922413 (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)-(2-thiophen-2-ylacetyl)amino]-2-,thiophen-2-ylacetamide,Canonical SMILES: COC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)CC4=CC=CS4,Isomeric SMILES: COC1=CC=C(C=C1)N([C@@H](C2=CC=CS2)C(=O)NC3CCCCC
[Synonyms]
ZINC00922413
[Structure]
ZINC00922413 (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)-(2-thiophen-2-ylac

[ Properties Computed from Structure]
Molecular Weight468.63142 [g/mol]
Molecular FormulaC25H28N2O3S2
XLogP3.6
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count2
Exact Mass468.154134
MonoIsotopic Mass468.154134
Topological Polar Surface Area58.6
Heavy Atom Count32
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)-(2-thiophen-2-ylacetyl)amino]-2-
thiophen-2-ylacetamide
Canonical SMILES: COC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)CC4=CC=CS4
Isomeric SMILES: COC1=CC=C(C=C1)N([C@@H](C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)CC4=CC=CS4
InChI: InChI=1/C25H28N2O3S2/c1-30-20-13-11-19(12-14-20)27(23(28)17-21-9-5-15-
31-21)24(22-10-6-16-32-22)25(29)26-18-7-3-2-4-8-18/h5-6,9-16,18,24H,2-4,
7-8,17H2,1H3,(H,26,29)/t24-/m0/s1/f/h26H

 
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