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ASN 03366806 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-ethoxy-2-oxo-1H-qui

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摘 要:ASN 03366806 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-,(2-phenylethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NCCC5=CC=CC=C5,InChI: InChI=1/C29H29N3O4S/c1-2-34-24-9-10-2
[Synonyms]
ASN 03366806
[Structure]
ASN 03366806 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-ethoxy-2-oxo-1H-qui

[ Properties Computed from Structure]
Molecular Weight515.62326 [g/mol]
Molecular FormulaC29H29N3O4S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count4
Exact Mass515.187877
MonoIsotopic Mass515.187877
Topological Polar Surface Area72.1
Heavy Atom Count37
Formal Charge0
Complexity817
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-
(2-phenylethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NCCC5=CC=CC=C5
InChI: InChI=1/C29H29N3O4S/c1-2-34-24-9-10-25-22(16-24)15-23(28(33)31-25)18-32
(17-21-8-11-26-27(14-21)36-19-35-26)29(37)30-13-12-20-6-4-3-5-7-20/h3-
11,14-16H,2,12-13,17-19H2,1H3,(H,30,37)(H,31,33)/f/h30-31H

 
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