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Oprea1_126393 5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-6,7,8,,9-tetr

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摘 要:Oprea1_126393 5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-6,7,8,,9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one,Canonical SMILES: COC1=CC=C(C=C1)C2=NCC(=O)N(C3=C2C4=C(S3)CCCC4)CC5=CC=NC=C5,InChI: InChI=1/C24H23N3O2S/c1-29-18-8-6-17(7-9-18)23
[Synonyms]
Oprea1_126393
[Structure]
Oprea1_126393 5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-6,7,8,,9-tetr

[ Properties Computed from Structure]
Molecular Weight417.52332 [g/mol]
Molecular FormulaC24H23N3O2S
XLogP2.4
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass417.151098
MonoIsotopic Mass417.151098
Topological Polar Surface Area54.8
Heavy Atom Count30
Formal Charge0
Complexity642
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: 5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-6,7,8,
9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one
Canonical SMILES: COC1=CC=C(C=C1)C2=NCC(=O)N(C3=C2C4=C(S3)CCCC4)CC5=CC=NC=C5
InChI: InChI=1/C24H23N3O2S/c1-29-18-8-6-17(7-9-18)23-22-19-4-2-3-5-20(19)30-24
(22)27(21(28)14-26-23)15-16-10-12-25-13-11-16/h6-13H,2-5,14-15H2,1H3

 
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