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7-methoxy-3-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneami

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摘 要: 7-methoxy-3-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino],-5H-pyrimido[5,6-b]indol-4-one,Canonical SMILES: COC1=CC2=C(C=C1)C3=C(N2)C(=O)N(C=N3)N=CC4=CC(=C(C=C4)OC)CN5CCOCC5,InChI: InChI=1/C24H25N5O4/c1-31-18-4-5-19-20(12-18)27-23-22(1
[Synonyms]

[Structure]
 7-methoxy-3-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneami

[ Properties Computed from Structure]
Molecular Weight447.4864 [g/mol]
Molecular FormulaC24H25N5O4
XLogP2.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass447.190654
MonoIsotopic Mass447.190654
Topological Polar Surface Area91.8
Heavy Atom Count33
Formal Charge0
Complexity742
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 7-methoxy-3-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]
-5H-pyrimido[5,6-b]indol-4-one
Canonical SMILES: COC1=CC2=C(C=C1)C3=C(N2)C(=O)N(C=N3)N=CC4=CC(=C(C=C4)OC)CN5CCOCC5
InChI: InChI=1/C24H25N5O4/c1-31-18-4-5-19-20(12-18)27-23-22(19)25-15-29(24(23)
30)26-13-16-3-6-21(32-2)17(11-16)14-28-7-9-33-10-8-28/h3-6,11-13,15,27H,
7-10,14H2,1-2H3

 
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