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

• ChemBase编号: 517402
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(c(o1)C)CN(Cc1ccncc1)CC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C21H25N3O2/c1-4-24(14-17-10-12-22-13-11-17)15-19-16(3)26-21(23-19)18-8-6-7-9-20(18)25-5-2/h6-13H,4-5,14-15H2,1-3H3
• InChIKey: WKJQZEGGJKFRBD-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}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5508809
• LogD (pH = 7.4): 3.0238986
• Log P: 3.2250829
• 摩尔折射率: 113.4553 cm^3
• 极化性: 40.30513 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.02
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5