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

• ChemBase编号: 857597
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(cc(o1)CN(Cc1c(OCC)cccc1)C)c1ccncc1
• Canonical SMILES: CCOc1ccccc1CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H21N3O2/c1-3-23-19-7-5-4-6-16(19)13-22(2)14-17-12-18(21-24-17)15-8-10-20-11-9-15/h4-12H,3,13-14H2,1-2H3
• InChIKey: NSRXPHDSJIRVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (2-ethoxybenzyl)methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1870344
• LogD (pH = 7.4): 2.7073183
• Log P: 2.9382021
• 摩尔折射率: 94.3519 cm^3
• 极化性: 37.38658 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: 2.37
• LOG S: -2.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7