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

• ChemBase编号: 679853
• 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)(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-13-16(11-21-8-9-24-19(2,3)12-21)20-18(25-13)15-10-14(22-4)6-7-17(15)23-5/h6-7,10H,8-9,11-12H2,1-5H3
• InChIKey: XWNFGRVZRPKMPH-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}-2,2-dimethylmorpholine
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2-dimethylmorpholine
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4134967
• LogD (pH = 7.4): 2.2880406
• Log P: 2.3256462
• 摩尔折射率: 106.0971 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.08
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5