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ASN 03271329 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,,8-dimethyl-2-oxo-1H

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摘 要:ASN 03271329 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5=CC=CC=C5)C,InChI: InChI=1/C27H25N3O3S/c1-17-10-18(2)25-20(11-1
[Synonyms]
ASN 03271329
[Structure]
ASN 03271329 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,,8-dimethyl-2-oxo-1H

[ Properties Computed from Structure]
Molecular Weight471.5707 [g/mol]
Molecular FormulaC27H25N3O3S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass471.161662
MonoIsotopic Mass471.161662
Topological Polar Surface Area62.8
Heavy Atom Count34
Formal Charge0
Complexity783
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,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5=CC=CC=C5)C
InChI: InChI=1/C27H25N3O3S/c1-17-10-18(2)25-20(11-17)13-21(26(31)29-25)15-30(27
(34)28-22-6-4-3-5-7-22)14-19-8-9-23-24(12-19)33-16-32-23/h3-13H,14-16H2,
1-2H3,(H,28,34)(H,29,31)/f/h28-29H

 
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