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N-(2-ethoxyphenyl)-2-[[5-(4-hydroxyphenyl)-4-[[(2R)-oxolan-2-yl]methy

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摘 要: N-(2-ethoxyphenyl)-2-[[5-(4-hydroxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-,1,2,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3CCCO3)C4=CC=C(C=C4)O,Isomeric SMILES: CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C[C@H]3CCCO3)C4
[Synonyms]

[Structure]
 N-(2-ethoxyphenyl)-2-[[5-(4-hydroxyphenyl)-4-[[(2R)-oxolan-2-yl]methy

[ Properties Computed from Structure]
Molecular Weight454.54194 [g/mol]
Molecular FormulaC23H26N4O4S
XLogP4.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count6
Exact Mass454.167476
MonoIsotopic Mass454.167476
Topological Polar Surface Area98.5
Heavy Atom Count32
Formal Charge0
Complexity592
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: N-(2-ethoxyphenyl)-2-[[5-(4-hydroxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-
1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3CCCO3)C4=CC=C(C=C4)O
Isomeric SMILES: CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C[C@H]3CCCO3)C4=CC=C(C=C4)O
InChI: InChI=1/C23H26N4O4S/c1-2-30-20-8-4-3-7-19(20)24-21(29)15-32-23-26-25-22
(16-9-11-17(28)12-10-16)27(23)14-18-6-5-13-31-18/h3-4,7-12,18,28H,2,5-6,
13-15H2,1H3,(H,24,29)/t18-/m1/s1/f/h24H

 
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