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

• ChemBase编号: 608249
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino}-N,N-dimethylacetamide
• 别名: 2-[[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl](methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5942886
• LogD (pH = 7.4): 3.0868573
• Log P: 3.3013346
• 摩尔折射率: 96.9734 cm^3
• 极化性: 39.06435 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9