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ASN 04370499 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2

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摘 要:ASN 04370499 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-pyrrolidin-1-,ylethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCCC3)C(=S)NC,InChI: InChI=1/C20H28N4O2S/c1-3-26-17-6-7-18-15(13-17)12-16(19(25)22-18)14-24,(2
[Synonyms]
ASN 04370499
[Structure]
ASN 04370499 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2

[ Properties Computed from Structure]
Molecular Weight388.52692 [g/mol]
Molecular FormulaC20H28N4O2S
XLogP1.3
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass388.193297
MonoIsotopic Mass388.193297
Topological Polar Surface Area56.8
Heavy Atom Count27
Formal Charge0
Complexity562
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-pyrrolidin-1-
ylethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCCC3)C(=S)NC
InChI: InChI=1/C20H28N4O2S/c1-3-26-17-6-7-18-15(13-17)12-16(19(25)22-18)14-24
(20(27)21-2)11-10-23-8-4-5-9-23/h6-7,12-13H,3-5,8-11,14H2,1-2H3,(H,21,
27)(H,22,25)/f/h21-22H

 
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