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

• ChemBase编号: 710003
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1cnccc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C22H23N5O3/c1-4-28-19-10-6-5-9-17(19)22-24-18(15(2)29-22)13-27(3)14-20-25-21(26-30-20)16-8-7-11-23-12-16/h5-12H,4,13-14H2,1-3H3
• InChIKey: IVJJOATVDYMFLT-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){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7952533
• LogD (pH = 7.4): 3.2500043
• Log P: 3.2602355
• 摩尔折射率: 134.0609 cm^3
• 极化性: 43.846443 Å^3
• 极化表面积: 90.31 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: 8
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.09
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6