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(2S)-N-(2,,6-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]qui

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摘 要: (2S)-N-(2,,6-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl],sulfanylpropanamide,Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)C(C)SC2=NC3=CC=CC=C3C(=O)N2CC4CCCO4,Isomeric SMILES: CC1=C(C(=CC=C1)C)NC(=O)[C@H](C)SC2=NC3=CC=CC=C3C(=O)
[Synonyms]

[Structure]
 (2S)-N-(2,,6-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]qui

[ Properties Computed from Structure]
Molecular Weight437.55448 [g/mol]
Molecular FormulaC24H27N3O3S
XLogP3.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass437.177312
MonoIsotopic Mass437.177312
Topological Polar Surface Area71
Heavy Atom Count31
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-N-(2,
6-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]
sulfanylpropanamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)C(C)SC2=NC3=CC=CC=C3C(=O)N2CC4CCCO4
Isomeric SMILES: CC1=C(C(=CC=C1)C)NC(=O)[C@H](C)SC2=NC3=CC=CC=C3C(=O)N2C[C@@H]4CCCO4
InChI: InChI=1/C24H27N3O3S/c1-15-8-6-9-16(2)21(15)26-22(28)17(3)31-24-25-20-12-
5-4-11-19(20)23(29)27(24)14-18-10-7-13-30-18/h4-6,8-9,11-12,17-18H,7,10,
13-14H2,1-3H3,(H,26,28)/t17-,18-/m0/s1/f/h26H

 
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