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ZINC00937578 (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1

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摘 要:ZINC00937578 (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: CCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3COC4=CC=CC=C4O3,Isomeric SMILES: CCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@@H]3COC4=CC=CC=C4O3,InChI: In
[Synonyms]
ZINC00937578
[Structure]
ZINC00937578 (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1

[ Properties Computed from Structure]
Molecular Weight366.43352 [g/mol]
Molecular FormulaC20H18N2O3S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass366.103813
MonoIsotopic Mass366.103813
Topological Polar Surface Area60.5
Heavy Atom Count26
Formal Charge0
Complexity484
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: (2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: CCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3COC4=CC=CC=C4O3
Isomeric SMILES: CCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@@H]3COC4=CC=CC=C4O3
InChI: InChI=1/C20H18N2O3S/c1-2-13-7-9-14(10-8-13)15-12-26-20(21-15)22-19(23)
18-11-24-16-5-3-4-6-17(16)25-18/h3-10,12,18H,2,11H2,1H3,(H,21,22,
23)/t18-/m0/s1/f/h22H

 
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