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ASN 03271548 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2

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摘 要:ASN 03271548 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCCC4=CC(=C(C=C4)OC)OC)Cl,InChI: InChI=1/C28H35ClN4
[Synonyms]
ASN 03271548
[Structure]
ASN 03271548 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2

[ Properties Computed from Structure]
Molecular Weight559.1199 [g/mol]
Molecular FormulaC28H35ClN4O4S
XLogP2.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count10
Tautomer Count4
Exact Mass558.206754
MonoIsotopic Mass558.206754
Topological Polar Surface Area75.3
Heavy Atom Count38
Formal Charge0
Complexity827
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-[2-(3,
4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCCC4=CC(=C(C=C4)OC)OC)Cl
InChI: InChI=1/C28H35ClN4O4S/c1-19-14-21-16-22(27(34)31-24(21)17-23(19)29)18-33
(9-8-32-10-12-37-13-11-32)28(38)30-7-6-20-4-5-25(35-2)26(15-20)36-3/h4-
5,14-17H,6-13,18H2,1-3H3,(H,30,38)(H,31,34)/f/h30-31H

 
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