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ZINC00875225,ASN 03273023, 1-(1,3-benzodioxol-5-ylmethyl)-1-[(7,,8-dim

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摘 要:ZINC00875225,ASN 03273023, 1-(1,3-benzodioxol-5-ylmethyl)-1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC)C,InChI: InChI=1/C22H23N3O3S/c1-13-4-6-16-9-17(21
[Synonyms]
ZINC00875225
ASN 03273023

[Structure]
ZINC00875225,ASN 03273023, 1-(1,3-benzodioxol-5-ylmethyl)-1-[(7,,8-dim

[ Properties Computed from Structure]
Molecular Weight409.50132 [g/mol]
Molecular FormulaC22H23N3O3S
XLogP2.7
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count4
Exact Mass409.146012
MonoIsotopic Mass409.146012
Topological Polar Surface Area62.8
Heavy Atom Count29
Formal Charge0
Complexity670
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-(1,3-benzodioxol-5-ylmethyl)-1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC)C
InChI: InChI=1/C22H23N3O3S/c1-13-4-6-16-9-17(21(26)24-20(16)14(13)2)11-25(22
(29)23-3)10-15-5-7-18-19(8-15)28-12-27-18/h4-9H,10-12H2,1-3H3,(H,23,
29)(H,24,26)/f/h23-24H

 
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