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N'-(furan-2-ylmethyl)-N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-

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摘 要: N'-(furan-2-ylmethyl)-N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl],methyl]benzene-1,4-disulfonamide,Canonical SMILES: COC1=CC=CC(=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4CCCO4,Isomeric SMILES: COC1=CC=CC(=C1)CN(CC2=CC=CO2)S(=O)(=O)
[Synonyms]

[Structure]
 N'-(furan-2-ylmethyl)-N'-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-

[ Properties Computed from Structure]
Molecular Weight520.61832 [g/mol]
Molecular FormulaC24H28N2O7S2
XLogP2.3
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count11
Exact Mass520.133793
MonoIsotopic Mass520.133793
Topological Polar Surface Area115
Heavy Atom Count35
Formal Charge0
Complexity863
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'-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]
methyl]benzene-1,4-disulfonamide
Canonical SMILES: COC1=CC=CC(=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4CCCO4
Isomeric SMILES: COC1=CC=CC(=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NC[C@H]
4CCCO4
InChI: InChI=1/C24H28N2O7S2/c1-31-20-6-2-5-19(15-20)17-26(18-22-8-4-14-33-22)35
(29,30)24-11-9-23(10-12-24)34(27,28)25-16-21-7-3-13-32-21/h2,4-6,8-12,
14-15,21,25H,3,7,13,16-18H2,1H3/t21-/m1/s1

 
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