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Oprea1_498538,Oprea1_514096,ASN 04367928, N-[(7,8-dimethyl-2-oxo-1H-qu

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摘 要:Oprea1_498538,Oprea1_514096,ASN 04367928, N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(phenylmethyl)-2,,3-dihydro-1,4-benzodioxine-7-sulfonamide,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)S(=O)(=O)C4=CC5=C(C=C4),OCCO5)C,InChI
[Synonyms]
Oprea1_498538
Oprea1_514096
ASN 04367928

[Structure]
Oprea1_498538,Oprea1_514096,ASN 04367928, N-[(7,8-dimethyl-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight490.57074 [g/mol]
Molecular FormulaC27H26N2O5S
XLogP4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass490.156243
MonoIsotopic Mass490.156243
Topological Polar Surface Area84.9
Heavy Atom Count35
Formal Charge0
Complexity894
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: N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(phenylmethyl)-2,
3-dihydro-1,4-benzodioxine-7-sulfonamide
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)S(=O)(=O)C4=CC5=C(C=C4)
OCCO5)C
InChI: InChI=1/C27H26N2O5S/c1-18-8-9-21-14-22(27(30)28-26(21)19(18)2)17-29(16-
20-6-4-3-5-7-20)35(31,32)23-10-11-24-25(15-23)34-13-12-33-24/h3-11,
14-15H,12-13,16-17H2,1-2H3,(H,28,30)/f/h28H

 
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