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

• ChemBase编号: 597216
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN(Cc1nccs1)C
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN(Cc1nccs1)C
• InChI: InChI=1S/C18H21N3O2S/c1-4-22-15-7-5-14(6-8-15)18-20-16(13(2)23-18)11-21(3)12-17-19-9-10-24-17/h5-10H,4,11-12H2,1-3H3
• InChIKey: GMWMETWNNBDCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4259958
• LogD (pH = 7.4): 2.8099627
• Log P: 2.8179064
• 摩尔折射率: 105.399 cm^3
• 极化性: 37.12045 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.13
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5