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ZINC00033654 (2S)-2-(4-ethoxy-3-methoxyphenyl)-4,4-diethyl-1,2-dihydro

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摘 要:ZINC00033654 (2S)-2-(4-ethoxy-3-methoxyphenyl)-4,4-diethyl-1,2-dihydro-3,,1-benzoxazine,Canonical SMILES: CCC1(C2=CC=CC=C2NC(O1)C3=CC(=C(C=C3)OCC)OC)CC,Isomeric SMILES: CCC1(C2=CC=CC=C2N[C@@H](O1)C3=CC(=C(C=C3)OCC)OC)CC,InChI: InChI=1/C21H27NO3/c1-5-
[Synonyms]
ZINC00033654
[Structure]
ZINC00033654 (2S)-2-(4-ethoxy-3-methoxyphenyl)-4,4-diethyl-1,2-dihydro

[ Properties Computed from Structure]
Molecular Weight341.44398 [g/mol]
Molecular FormulaC21H27NO3
XLogP4.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass341.199094
MonoIsotopic Mass341.199094
Topological Polar Surface Area39.7
Heavy Atom Count25
Formal Charge0
Complexity412
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: (2S)-2-(4-ethoxy-3-methoxyphenyl)-4,4-diethyl-1,2-dihydro-3,
1-benzoxazine
Canonical SMILES: CCC1(C2=CC=CC=C2NC(O1)C3=CC(=C(C=C3)OCC)OC)CC
Isomeric SMILES: CCC1(C2=CC=CC=C2N[C@@H](O1)C3=CC(=C(C=C3)OCC)OC)CC
InChI: InChI=1/C21H27NO3/c1-5-21(6-2)16-10-8-9-11-17(16)22-20(25-21)15-12-13-18
(24-7-3)19(14-15)23-4/h8-14,20,22H,5-7H2,1-4H3/t20-/m0/s1

 
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