4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethylmorpholine

• ChemBase编号: 647836
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCC1OCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H26N2O4/c1-5-14-11-21(8-9-24-14)12-17-13(2)25-19(20-17)16-10-15(22-3)6-7-18(16)23-4/h6-7,10,14H,5,8-9,11-12H2,1-4H3
• InChIKey: BTBLHCONTZGQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethylmorpholine
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethylmorpholine
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7594486
• LogD (pH = 7.4): 2.5388324
• Log P: 2.567592
• 摩尔折射率: 105.9829 cm^3
• 极化性: 37.76753 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.07
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6