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N-(furan-2-ylmethyl)-N-[(1R)-2-oxo-1-phenyl-2-(phenylmethylamino)ethy

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摘 要: N-(furan-2-ylmethyl)-N-[(1R)-2-oxo-1-phenyl-2-(phenylmethylamino)ethyl],pyrazine-2-carboxamide,Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C(C2=CC=CC=C2)N(CC3=CC=CO3)C(=O)C4=NC=CN=C4,Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)[C@@H](C2=CC=CC=C2)N(CC3=CC=CO3)C(=
[Synonyms]

[Structure]
 N-(furan-2-ylmethyl)-N-[(1R)-2-oxo-1-phenyl-2-(phenylmethylamino)ethy

[ Properties Computed from Structure]
Molecular Weight426.46718 [g/mol]
Molecular FormulaC25H22N4O3
XLogP2.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count2
Exact Mass426.169191
MonoIsotopic Mass426.169191
Topological Polar Surface Area88.3
Heavy Atom Count32
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(furan-2-ylmethyl)-N-[(1R)-2-oxo-1-phenyl-2-(phenylmethylamino)ethyl]
pyrazine-2-carboxamide
Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C(C2=CC=CC=C2)N(CC3=CC=CO3)C(=O)C4=NC=CN=C4
Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)[C@@H](C2=CC=CC=C2)N(CC3=CC=CO3)C(=O)C4=NC=CN=C4
InChI: InChI=1/C25H22N4O3/c30-24(28-16-19-8-3-1-4-9-19)23(20-10-5-2-6-11-20)29
(18-21-12-7-15-32-21)25(31)22-17-26-13-14-27-22/h1-15,17,23H,16,18H2,(H,
28,30)/t23-/m1/s1/f/h28H

 
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