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1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]meth

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摘 要: 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl],-1-(pyridin-3-ylmethyl)thiourea,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=S)NCC4CCCO4,Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=S)NC[
[Synonyms]

[Structure]
 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]meth

[ Properties Computed from Structure]
Molecular Weight422.54314 [g/mol]
Molecular FormulaC23H26N4O2S
XLogP1.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass422.177647
MonoIsotopic Mass422.177647
Topological Polar Surface Area66.5
Heavy Atom Count30
Formal Charge0
Complexity655
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: 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]
-1-(pyridin-3-ylmethyl)thiourea
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=S)NCC4CCCO4
Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)C(=S)NC[C@@H]4CCCO4
InChI: InChI=1/C23H26N4O2S/c1-16-6-7-21-18(10-16)11-19(22(28)26-21)15-27(14-17-
4-2-8-24-12-17)23(30)25-13-20-5-3-9-29-20/h2,4,6-8,10-12,20H,3,5,9,
13-15H2,1H3,(H,25,30)(H,26,28)/t20-/m0/s1/f/h25-26H

 
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