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ZINC00879648,ASN 03366849, 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl

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摘 要:ZINC00879648,ASN 03366849, 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-,(pyridin-3-ylmethyl)thiourea,Canonical SMILES: CC(C)CNC(=S)N(CC1=CN=CC=C1)CC2=CC3=C(C=C(C=C3)OC)NC2=O,InChI: InChI=1/C22H26N4O2S/c1-15(2)11-24-22(29)26(13-1
[Synonyms]
ZINC00879648
ASN 03366849

[Structure]
ZINC00879648,ASN 03366849, 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl

[ Properties Computed from Structure]
Molecular Weight410.53244 [g/mol]
Molecular FormulaC22H26N4O2S
XLogP2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass410.177647
MonoIsotopic Mass410.177647
Topological Polar Surface Area66.5
Heavy Atom Count29
Formal Charge0
Complexity610
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-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-
(pyridin-3-ylmethyl)thiourea
Canonical SMILES: CC(C)CNC(=S)N(CC1=CN=CC=C1)CC2=CC3=C(C=C(C=C3)OC)NC2=O
InChI: InChI=1/C22H26N4O2S/c1-15(2)11-24-22(29)26(13-16-5-4-8-23-12-16)14-18-9-
17-6-7-19(28-3)10-20(17)25-21(18)27/h4-10,12,15H,11,13-14H2,1-3H3,(H,24,
29)(H,25,27)/f/h24-25H

 
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