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Oprea1_276164,ZINC00924538,ASN 03222289, 5-(4-methylphenyl)-1-[2-(4-me

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摘 要:Oprea1_276164,ZINC00924538,ASN 03222289, 5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,,9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one,Canonical SMILES: CC1=CC=C(C=C1)C2=NCC(=O)N(C3=C2C4=C(S3)CCCC4)CC(=O)C5=CC=C(C=C5)C,InChI: I
[Synonyms]
Oprea1_276164
ZINC00924538
ASN 03222289

[Structure]
Oprea1_276164,ZINC00924538,ASN 03222289, 5-(4-methylphenyl)-1-[2-(4-me

[ Properties Computed from Structure]
Molecular Weight442.57254 [g/mol]
Molecular FormulaC27H26N2O2S
XLogP4.2
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass442.171499
MonoIsotopic Mass442.171499
Topological Polar Surface Area49.7
Heavy Atom Count32
Formal Charge0
Complexity736
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-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,
9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one
Canonical SMILES: CC1=CC=C(C=C1)C2=NCC(=O)N(C3=C2C4=C(S3)CCCC4)CC(=O)C5=CC=C(C=C5)C
InChI: InChI=1/C27H26N2O2S/c1-17-7-11-19(12-8-17)22(30)16-29-24(31)15-28-26(20-
13-9-18(2)10-14-20)25-21-5-3-4-6-23(21)32-27(25)29/h7-14H,3-6,15-16H2,
1-2H3

 
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