[2-(2,6-dimethylphenoxy)ethyl](ethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 389984
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: n1c(scc1)CN(CCOc1c(cccc1C)C)CC
• Canonical SMILES: CCN(Cc1nccs1)CCOc1c(C)cccc1C
• InChI: InChI=1S/C16H22N2OS/c1-4-18(12-15-17-8-11-20-15)9-10-19-16-13(2)6-5-7-14(16)3/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: AQKVFJWKGLWNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: [2-(2,6-dimethylphenoxy)ethyl](ethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 2-(2,6-dimethylphenoxy)-N-ethyl-N-(1,3-thiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0509214
• LogD (pH = 7.4): 3.491597
• Log P: 3.674302
• 摩尔折射率: 84.5193 cm^3
• 极化性: 32.637184 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.63
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7