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ASN 03108219 N-(2,5-diethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazol

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摘 要:ASN 03108219 N-(2,5-diethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]acetamide,Canonical SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C,InChI: InChI=1/C24H28N4O3S/c1-5-30-17-11-12-20(31-6-2)19(
[Synonyms]
ASN 03108219
[Structure]
ASN 03108219 N-(2,5-diethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazol

[ Properties Computed from Structure]
Molecular Weight452.56912 [g/mol]
Molecular FormulaC24H28N4O3S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass452.188211
MonoIsotopic Mass452.188211
Topological Polar Surface Area78.3
Heavy Atom Count32
Formal Charge0
Complexity636
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-(2,5-diethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]acetamide
Canonical SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C
InChI: InChI=1/C24H28N4O3S/c1-5-30-17-11-12-20(31-6-2)19(13-17)25-21(29)15-32-
23-27-26-22-18-10-8-7-9-16(18)14-24(3,4)28(22)23/h7-13H,5-6,14-15H2,
1-4H3,(H,25,29)/f/h25H

 
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