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Oprea1_166526,STOCK1S-41552,ZINC02266756, 3-phenyl-2-propan-2-ylsulfan

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摘 要:Oprea1_166526,STOCK1S-41552,ZINC02266756, 3-phenyl-2-propan-2-ylsulfanylspiro[6H-benzo[h]quinazoline-5,,1'-cyclohexane]-4-one,Canonical SMILES: CC(C)SC1=NC2=C(C(=O)N1C3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52,InChI: InChI=1/C26H28N2OS/c1-18(2)30-25-27-23-21
[Synonyms]
Oprea1_166526
STOCK1S-41552
ZINC02266756

[Structure]
Oprea1_166526,STOCK1S-41552,ZINC02266756, 3-phenyl-2-propan-2-ylsulfan

[ Properties Computed from Structure]
Molecular Weight416.57832 [g/mol]
Molecular FormulaC26H28N2OS
XLogP6.7
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass416.192234
MonoIsotopic Mass416.192234
Topological Polar Surface Area32.7
Heavy Atom Count30
Formal Charge0
Complexity727
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-phenyl-2-propan-2-ylsulfanylspiro[6H-benzo[h]quinazoline-5,
1'-cyclohexane]-4-one
Canonical SMILES: CC(C)SC1=NC2=C(C(=O)N1C3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI: InChI=1/C26H28N2OS/c1-18(2)30-25-27-23-21-14-8-7-11-19(21)17-26(15-9-4-
10-16-26)22(23)24(29)28(25)20-12-5-3-6-13-20/h3,5-8,11-14,18H,4,9-10,
15-17H2,1-2H3

 
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