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2-Propenoic acid, 2-((((3-(((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)a

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摘 要:2-Propenoic acid, 2-((((3-(((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)-4-methylphenyl)amino)carbonyl)oxy)ethyl ester,84732-28-5, 2-[[4-methyl-3-[(2-oxoazepane-1-carbonyl)amino]phenyl]carbamoyloxy]ethyl,prop-2-enoate,Canonical SMILES: CC1=C(C=C(C
[Synonyms]
2-Propenoic acid, 2-((((3-(((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)-4-methylphenyl)amino)carbonyl)oxy)ethyl ester
84732-28-5

[Structure]
2-Propenoic acid, 2-((((3-(((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)a

[ Properties Computed from Structure]
Molecular Weight403.429 [g/mol]
Molecular FormulaC20H25N3O6
XLogP1.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count4
Exact Mass403.174336
MonoIsotopic Mass403.174336
Topological Polar Surface Area114
Heavy Atom Count29
Formal Charge0
Complexity623
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-[[4-methyl-3-[(2-oxoazepane-1-carbonyl)amino]phenyl]carbamoyloxy]ethyl
prop-2-enoate
Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC(=O)C=C)NC(=O)N2CCCCCC2=O
InChI: InChI=1/C20H25N3O6/c1-3-18(25)28-11-12-29-20(27)21-15-9-8-14(2)16(13-15)
22-19(26)23-10-6-4-5-7-17(23)24/h3,8-9,13H,1,4-7,10-12H2,2H3,(H,21,
27)(H,22,26)/f/h21-22H

 
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