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Oprea1_211361,ASN 03203997, 3-[2-(3,,4-dimethoxyphenyl)ethyl]-2-(2-oxo

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摘 要:Oprea1_211361,ASN 03203997, 3-[2-(3,,4-dimethoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl),sulfanylquinazolin-4-one,Canonical SMILES: COC1=C(C=C(C=C1)CCN2C(=O)C3=CC=CC=C3N=C2SCC(=O)N4CCCC4)OC,InChI: InChI=1/C24H27N3O4S/c1-30-20-10-9-17(15-21(20)3
[Synonyms]
Oprea1_211361
ASN 03203997

[Structure]
Oprea1_211361,ASN 03203997, 3-[2-(3,,4-dimethoxyphenyl)ethyl]-2-(2-oxo

[ Properties Computed from Structure]
Molecular Weight453.55388 [g/mol]
Molecular FormulaC24H27N3O4S
XLogP2.6
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count8
Exact Mass453.172227
MonoIsotopic Mass453.172227
Topological Polar Surface Area71.4
Heavy Atom Count32
Formal Charge0
Complexity697
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: 3-[2-(3,
4-dimethoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)
sulfanylquinazolin-4-one
Canonical SMILES: COC1=C(C=C(C=C1)CCN2C(=O)C3=CC=CC=C3N=C2SCC(=O)N4CCCC4)OC
InChI: InChI=1/C24H27N3O4S/c1-30-20-10-9-17(15-21(20)31-2)11-14-27-23(29)18-7-
3-4-8-19(18)25-24(27)32-16-22(28)26-12-5-6-13-26/h3-4,7-10,15H,5-6,
11-14,16H2,1-2H3

 
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