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ZINC00928824 N-[2,,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl

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摘 要:ZINC00928824 N-[2,,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-,fluorobenzamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)F)OCC)NC(=S)NCC3CCCO3,Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)F)OCC)NC(=S)NC[C@H]3
[Synonyms]
ZINC00928824
[Structure]
ZINC00928824 N-[2,,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl

[ Properties Computed from Structure]
Molecular Weight461.549523 [g/mol]
Molecular FormulaC23H28FN3O4S
XLogP2.9
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count6
Exact Mass461.178455
MonoIsotopic Mass461.178455
Topological Polar Surface Area80.9
Heavy Atom Count32
Formal Charge0
Complexity614
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,
5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-
fluorobenzamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)F)OCC)NC(=S)NCC3CCCO3
Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)F)OCC)NC(=S)NC[C@H]3CCCO3
InChI: InChI=1/C23H28FN3O4S/c1-3-29-20-13-19(27-23(32)25-14-17-9-6-10-31-17)21
(30-4-2)12-18(20)26-22(28)15-7-5-8-16(24)11-15/h5,7-8,11-13,17H,3-4,6,
9-10,14H2,1-2H3,(H,26,28)(H2,25,27,32)/t17-/m1/s1/f/h25-27H

 
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