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Oprea1_050255,ASN 04370189, 3-[[(1-tert-butyltetrazol-5-yl)methyl-[2-(

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摘 要:Oprea1_050255,ASN 04370189, 3-[[(1-tert-butyltetrazol-5-yl)methyl-[2-(3,,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methoxy-1H-quinolin-2-one,Canonical SMILES: CC(C)(C)N1C(=NN=N1)CN(CCC2=CC(=C(C=C2)OC)OC)CC3=CC4=C(C=CC(=C4)OC)NC3=O,InChI: InChI=1/C27H34
[Synonyms]
Oprea1_050255
ASN 04370189

[Structure]
Oprea1_050255,ASN 04370189, 3-[[(1-tert-butyltetrazol-5-yl)methyl-[2-(

[ Properties Computed from Structure]
Molecular Weight506.59666 [g/mol]
Molecular FormulaC27H34N6O4
XLogP2.3
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count11
Tautomer Count2
Exact Mass506.264154
MonoIsotopic Mass506.264154
Topological Polar Surface Area104
Heavy Atom Count37
Formal Charge0
Complexity789
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: 3-[[(1-tert-butyltetrazol-5-yl)methyl-[2-(3,
4-dimethoxyphenyl)ethyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
Canonical SMILES: CC(C)(C)N1C(=NN=N1)CN(CCC2=CC(=C(C=C2)OC)OC)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C27H34N6O4/c1-27(2,
3)33-25(29-30-31-33)17-32(12-11-18-7-10-23(36-5)24(13-18)37-6)16-20-14-
19-15-21(35-4)8-9-22(19)28-26(20)34/h7-10,13-15H,11-12,16-17H2,1-6H3,(H,
28,34)/f/h28H

 
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