{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 508231
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(cs1)C)C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN(C(c1scc(n1)C)C)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-6-24-18-10-8-7-9-16(18)19-22-17(15(4)25-19)11-23(5)14(3)20-21-13(2)12-26-20/h7-10,12,14H,6,11H2,1-5H3
• InChIKey: WZJJDBNVWBZJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.791751
• LogD (pH = 7.4): 3.494987
• Log P: 3.518041
• 摩尔折射率: 114.4844 cm^3
• 极化性: 40.72515 Å^3
• 极化表面积: 51.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.57
• 极化表面积: 51.39 Å^2