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ZINC00932889,ASN 04458742,N-Benzo[1,3]dioxol-5-ylmethyl-2-(3,8-dimethy

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摘 要:ZINC00932889,ASN 04458742,N-Benzo[1,3]dioxol-5-ylmethyl-2-(3,8-dimethyl-quinolin-2-ylsulfanyl)-acetamide, N-(1,3-benzodioxol-5-ylmethyl)-2-(3,,8-dimethylquinolin-2-yl)sulfanylacetamide,Canonical SMILES: CC1=CC=CC2=CC(=C(N=C12)SCC(=O)NCC3=CC4=C(C=C3)O
[Synonyms]
ZINC00932889
ASN 04458742
N-Benzo[1,3]dioxol-5-ylmethyl-2-(3,8-dimethyl-quinolin-2-ylsulfanyl)-acetamide

[Structure]
ZINC00932889,ASN 04458742,N-Benzo[1,3]dioxol-5-ylmethyl-2-(3,8-dimethy

[ Properties Computed from Structure]
Molecular Weight380.4601 [g/mol]
Molecular FormulaC21H20N2O3S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass380.119463
MonoIsotopic Mass380.119463
Topological Polar Surface Area60.5
Heavy Atom Count27
Formal Charge0
Complexity520
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: N-(1,3-benzodioxol-5-ylmethyl)-2-(3,
8-dimethylquinolin-2-yl)sulfanylacetamide
Canonical SMILES: CC1=CC=CC2=CC(=C(N=C12)SCC(=O)NCC3=CC4=C(C=C3)OCO4)C
InChI: InChI=1/C21H20N2O3S/c1-13-4-3-5-16-8-14(2)21(23-20(13)16)27-11-19(24)22-
10-15-6-7-17-18(9-15)26-12-25-17/h3-9H,10-12H2,1-2H3,(H,22,24)/f/h22H

 
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