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1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl

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摘 要: 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-,3-(2-phenylethyl)thiourea,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NCCC4=CC=CC=C4)C,Isomeric SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)C(
[Synonyms]

[Structure]
 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl

[ Properties Computed from Structure]
Molecular Weight449.60824 [g/mol]
Molecular FormulaC26H31N3O2S
XLogP3.5
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count7
Tautomer Count4
Exact Mass449.213698
MonoIsotopic Mass449.213698
Topological Polar Surface Area53.6
Heavy Atom Count32
Formal Charge0
Complexity691
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,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-
3-(2-phenylethyl)thiourea
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NCCC4=CC=CC=C4)C
Isomeric SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(C[C@@H]3CCCO3)C(=S)NCCC4=CC=CC=C4)C
InChI: InChI=1/C26H31N3O2S/c1-18-13-19(2)24-21(14-18)15-22(25(30)28-24)16-29
(17-23-9-6-12-31-23)26(32)27-11-10-20-7-4-3-5-8-20/h3-5,7-8,13-15,23H,6,
9-12,16-17H2,1-2H3,(H,27,32)(H,28,30)/t23-/m0/s1/f/h27-28H

 
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