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Oprea1_009941,Oprea1_716908,ZINC00925578,ASN 04368589, 4-tert-butyl-N-

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摘 要:Oprea1_009941,Oprea1_716908,ZINC00925578,ASN 04368589, 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide,Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)OC)CC
[Synonyms]
Oprea1_009941
Oprea1_716908
ZINC00925578
ASN 04368589

[Structure]
Oprea1_009941,Oprea1_716908,ZINC00925578,ASN 04368589, 4-tert-butyl-N-

[ Properties Computed from Structure]
Molecular Weight548.64988 [g/mol]
Molecular FormulaC30H32N2O6S
XLogP5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass548.198107
MonoIsotopic Mass548.198107
Topological Polar Surface Area94.2
Heavy Atom Count39
Formal Charge0
Complexity986
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: 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,
4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)OC)CC3=CC4=CC5=C(C=C4NC3=
O)OCCO5
InChI: InChI=1/C30H32N2O6S/c1-30(2,3)23-7-11-25(12-8-23)39(34,
35)32(18-20-5-9-24(36-4)10-6-20)19-22-15-21-16-27-28(38-14-13-37-27)17-
26(21)31-29(22)33/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,33)/f/h31H

 
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