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3-bromo-N-[[5-[5-[(2S)-butan-2-yl]-1,,3-benzoxazol-2-yl]-2-chlorophen

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摘 要: 3-bromo-N-[[5-[5-[(2S)-butan-2-yl]-1,,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide,Canonical SMILES: CCC(C)C1=CC2=C(C=C1)OC(=N2)C3=CC(=C(C=C3)Cl)NC(=S)NC(=O)C4=CC(=C(C=C4),OC)Br,Isomeric SMILES: CC[C@H](C)C1=CC2=C(C=C1)OC(=N2)
[Synonyms]

[Structure]
 3-bromo-N-[[5-[5-[(2S)-butan-2-yl]-1,,3-benzoxazol-2-yl]-2-chlorophen

[ Properties Computed from Structure]
Molecular Weight572.90112 [g/mol]
Molecular FormulaC26H23BrClN3O3S
XLogP7.6
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count5
Exact Mass571.033203
MonoIsotopic Mass571.033203
Topological Polar Surface Area76.4
Heavy Atom Count35
Formal Charge0
Complexity749
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: 3-bromo-N-[[5-[5-[(2S)-butan-2-yl]-1,
3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
Canonical SMILES: CCC(C)C1=CC2=C(C=C1)OC(=N2)C3=CC(=C(C=C3)Cl)NC(=S)NC(=O)C4=CC(=C(C=C4)
OC)Br
Isomeric SMILES: CC[C@H](C)C1=CC2=C(C=C1)OC(=N2)C3=CC(=C(C=C3)Cl)NC(=S)NC(=O)C4=CC(=C(C=
C4)OC)Br
InChI: InChI=1/C26H23BrClN3O3S/c1-4-14(2)15-6-10-23-21(12-15)29-25(34-23)17-5-
8-19(28)20(13-17)30-26(35)31-24(32)16-7-9-22(33-3)18(27)11-16/h5-14H,
4H2,1-3H3,(H2,30,31,32,35)/t14-/m0/s1/f/h30-31H

 
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