2-{[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide

• ChemBase ID: 608249
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(nc2c(s1)cccc2)OC(CN(CC(=O)N(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc2c(s1)cccc2)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-5-6-9-14(12-21(4)13-17(22)20(2)3)23-18-19-15-10-7-8-11-16(15)24-18/h5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3
• InChIKey: AVSAXJHTWYZXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide
• Synonyms: 2-[[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5942886
• LogD (pH = 7.4): 3.0868573
• Log P: 3.3013346
• Molar Refractivity: 96.9734 cm^3
• Polarizability: 39.06435 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -5.24
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9