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Oprea1_065488,ASN 03017713, 2-[[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-(ph

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摘 要:Oprea1_065488,ASN 03017713, 2-[[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-1-phenylethanone,Canonical SMILES: COC1=C(C=C(C=C1)CCN2C(=NN=C2SCC(=O)C3=CC=CC=C3)CC4=CC=CC=C4)OC,InChI: InChI=1/C27H27N3O3S/c1-32-24-14-1
[Synonyms]
Oprea1_065488
ASN 03017713

[Structure]
Oprea1_065488,ASN 03017713, 2-[[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-(ph

[ Properties Computed from Structure]
Molecular Weight473.58658 [g/mol]
Molecular FormulaC27H27N3O3S
XLogP6.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count11
Tautomer Count2
Exact Mass473.177312
MonoIsotopic Mass473.177312
Topological Polar Surface Area66.2
Heavy Atom Count34
Formal Charge0
Complexity612
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: 2-[[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-phenylethanone
Canonical SMILES: COC1=C(C=C(C=C1)CCN2C(=NN=C2SCC(=O)C3=CC=CC=C3)CC4=CC=CC=C4)OC
InChI: InChI=1/C27H27N3O3S/c1-32-24-14-13-21(17-25(24)33-2)15-16-30-26(18-20-9-
5-3-6-10-20)28-29-27(30)34-19-23(31)22-11-7-4-8-12-22/h3-14,17H,15-16,
18-19H2,1-2H3

 
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