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1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,,3-bis[[(2R)-oxolan-2-

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摘 要: 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,,3-bis[[(2R)-oxolan-2-yl]methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NCC4CCCO4,Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C[C@H]3CCCO3)C(=S)NC[C@@H]4CCCO4,InChI:
[Synonyms]

[Structure]
 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,,3-bis[[(2R)-oxolan-2-

[ Properties Computed from Structure]
Molecular Weight431.54836 [g/mol]
Molecular FormulaC22H29N3O4S
XLogP1.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass431.187877
MonoIsotopic Mass431.187877
Topological Polar Surface Area72.1
Heavy Atom Count30
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,
3-bis[[(2R)-oxolan-2-yl]methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3CCCO3)C(=S)NCC4CCCO4
Isomeric SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C[C@H]3CCCO3)C(=S)NC[C@@H]4CCCO4
InChI: InChI=1/C22H29N3O4S/c1-27-17-7-6-15-10-16(21(26)24-20(15)11-17)13-25(14-
19-5-3-9-29-19)22(30)23-12-18-4-2-8-28-18/h6-7,10-11,18-19H,2-5,8-9,
12-14H2,1H3,(H,23,30)(H,24,26)/t18-,19+/m0/s1/f/h23-24H

 
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