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ZINC03401085 [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]

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摘 要:ZINC03401085 [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl],2,5-dimethylbenzoate,Canonical SMILES: CC1=CC(=C(C=C1)C)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3CCCO3)C,Isomeric SMILES: CC1=CC(=C(C=C1)C)C(=O)OCC(=O)C2=C(N(C(=C2)C)C[C@@H]3CCCO
[Synonyms]
ZINC03401085
[Structure]
ZINC03401085 [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]

[ Properties Computed from Structure]
Molecular Weight369.45408 [g/mol]
Molecular FormulaC22H27NO4
XLogP4
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass369.194008
MonoIsotopic Mass369.194008
Topological Polar Surface Area57.5
Heavy Atom Count27
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]
2,5-dimethylbenzoate
Canonical SMILES: CC1=CC(=C(C=C1)C)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3CCCO3)C
Isomeric SMILES: CC1=CC(=C(C=C1)C)C(=O)OCC(=O)C2=C(N(C(=C2)C)C[C@@H]3CCCO3)C
InChI: InChI=1/C22H27NO4/c1-14-7-8-15(2)19(10-14)22(25)27-13-21(24)20-11-16(3)
23(17(20)4)12-18-6-5-9-26-18/h7-8,10-11,18H,5-6,9,12-13H2,
1-4H3/t18-/m0/s1

 
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