4-[4-(2,3-dimethoxyphenyl)-6-ethylpyrimidin-2-yl]morpholine

• ChemBase编号: 494914
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(c2c(c(OC)ccc2)OC)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1OC)OC)N1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-4-13-12-15(14-6-5-7-16(22-2)17(14)23-3)20-18(19-13)21-8-10-24-11-9-21/h5-7,12H,4,8-11H2,1-3H3
• InChIKey: OHBIXPDUCOBMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dimethoxyphenyl)-6-ethylpyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-(2,3-dimethoxyphenyl)-6-ethylpyrimidin-2-yl]morpholine
• 别名: 4-[4-(2,3-dimethoxyphenyl)-6-ethylpyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1602852
• LogD (pH = 7.4): 3.16761
• Log P: 3.167704
• 摩尔折射率: 93.0804 cm^3
• 极化性: 36.59973 Å^3
• 极化表面积: 56.71 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.96
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5