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ASN 03271550 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(f

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摘 要:ASN 03271550 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-,ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CO4)Cl,InChI: InChI=1/C23H27ClN4O3S/c1-16-11-17-12-18(2
[Synonyms]
ASN 03271550
[Structure]
ASN 03271550 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(f

[ Properties Computed from Structure]
Molecular Weight475.00348 [g/mol]
Molecular FormulaC23H27ClN4O3S
XLogP1.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass474.149239
MonoIsotopic Mass474.149239
Topological Polar Surface Area70
Heavy Atom Count32
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-
ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CO4)Cl
InChI: InChI=1/C23H27ClN4O3S/c1-16-11-17-12-18(22(29)26-21(17)13-20(16)24)15-28
(5-4-27-6-9-30-10-7-27)23(32)25-14-19-3-2-8-31-19/h2-3,8,11-13H,4-7,
9-10,14-15H2,1H3,(H,25,32)(H,26,29)/f/h25-26H

 
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