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ZINC00923004 N-[[(1S)-isochroman-1-yl]methyl]-N',N'-dimethylbenzene-1,

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摘 要:ZINC00923004 N-[[(1S)-isochroman-1-yl]methyl]-N',N'-dimethylbenzene-1,4-disulfonamide,Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NCC2C3=CC=CC=C3CCO2,Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2C3=CC=CC=C3CCO2,InChI: InChI
[Synonyms]
ZINC00923004
[Structure]
ZINC00923004 N-[[(1S)-isochroman-1-yl]methyl]-N',N'-dimethylbenzene-1,

[ Properties Computed from Structure]
Molecular Weight410.50768 [g/mol]
Molecular FormulaC18H22N2O5S2
XLogP1.4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass410.097013
MonoIsotopic Mass410.097013
Topological Polar Surface Area92.8
Heavy Atom Count27
Formal Charge0
Complexity688
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-[[(1S)-isochroman-1-yl]methyl]-N',N'-dimethylbenzene-1,4-disulfonamide
Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NCC2C3=CC=CC=C3CCO2
Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2C3=CC=CC=C3CCO2
InChI: InChI=1/C18H22N2O5S2/c1-20(2)27(23,24)16-9-7-15(8-10-16)26(21,
22)19-13-18-17-6-4-3-5-14(17)11-12-25-18/h3-10,18-19H,11-13H2,
1-2H3/t18-/m1/s1

 
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