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Oprea1_322050,Oprea1_758550,ZINC00879865,BAS 02808337,2-[(4-Isopropyl-

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摘 要:Oprea1_322050,Oprea1_758550,ZINC00879865,BAS 02808337,2-[(4-Isopropyl-phenyl)-methanesulfonyl-amino]-N-pyridin-4-ylmethyl-acetamide, 2-[methylsulfonyl-(4-propan-2-ylphenyl)amino]-N-(pyridin-4-ylmethyl),acetamide,Canonical SMILES: CC(C)C1=CC=C(C=C1)N(
[Synonyms]
Oprea1_322050
Oprea1_758550
ZINC00879865
BAS 02808337
2-[(4-Isopropyl-phenyl)-methanesulfonyl-amino]-N-pyridin-4-ylmethyl-acetamide

[Structure]
Oprea1_322050,Oprea1_758550,ZINC00879865,BAS 02808337,2-[(4-Isopropyl-

[ Properties Computed from Structure]
Molecular Weight361.45852 [g/mol]
Molecular FormulaC18H23N3O3S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass361.146012
MonoIsotopic Mass361.146012
Topological Polar Surface Area79.4
Heavy Atom Count25
Formal Charge0
Complexity516
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: 2-[methylsulfonyl-(4-propan-2-ylphenyl)amino]-N-(pyridin-4-ylmethyl)
acetamide
Canonical SMILES: CC(C)C1=CC=C(C=C1)N(CC(=O)NCC2=CC=NC=C2)S(=O)(=O)C
InChI: InChI=1/C18H23N3O3S/c1-14(2)16-4-6-17(7-5-16)21(25(3,
23)24)13-18(22)20-12-15-8-10-19-11-9-15/h4-11,14H,12-13H2,1-3H3,(H,20,
22)/f/h20H

 
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