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

• ChemBase编号: 733455
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(CC1CCCO1)C
• InChI: InChI=1S/C19H26N2O3/c1-4-22-18-10-6-5-9-16(18)19-20-17(14(2)24-19)13-21(3)12-15-8-7-11-23-15/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3
• InChIKey: IWOOWWMIMOXVQH-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)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97209984
• LogD (pH = 7.4): 2.5217993
• Log P: 2.7800632
• 摩尔折射率: 104.5057 cm^3
• 极化性: 37.088394 Å^3
• 极化表面积: 47.73 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: 2.9
• LOG S: -3.08
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7