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MLS000048270,ZINC00470112,SMR000073597,AH-487/41947273,N-methyl-N'

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摘 要:MLS000048270,ZINC00470112,SMR000073597,AH-487/41947273,N-methyl-N'-(2-methyl-1,3-benzoxazol-5-yl)-N-2-naphthylurea, 1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)-1-naphthalen-2-ylurea,Canonical SMILES: CC1=NC2=C(O1)C=CC(=C2)NC(=O)N(C)C3=CC4=CC=CC=C4C
[Synonyms]
MLS000048270
ZINC00470112
SMR000073597
AH-487/41947273
N-methyl-N'-(2-methyl-1,3-benzoxazol-5-yl)-N-2-naphthylurea

[Structure]
MLS000048270,ZINC00470112,SMR000073597,AH-487/41947273,N-methyl-N'

[ Properties Computed from Structure]
Molecular Weight331.36788 [g/mol]
Molecular FormulaC20H17N3O2
XLogP3.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count2
Exact Mass331.132077
MonoIsotopic Mass331.132077
Topological Polar Surface Area58.4
Heavy Atom Count25
Formal Charge0
Complexity486
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: 1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)-1-naphthalen-2-ylurea
Canonical SMILES: CC1=NC2=C(O1)C=CC(=C2)NC(=O)N(C)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1/C20H17N3O2/c1-13-21-18-12-16(8-10-19(18)25-13)22-20(24)23(2)17-
9-7-14-5-3-4-6-15(14)11-17/h3-12H,1-2H3,(H,22,24)/f/h22H

 
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