4-{1-[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}morpholine

• ChemBase编号: 780349
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(c(cnc1OC)c1ccc(C(N2CCOCC2)C)cc1)OC
• Canonical SMILES: COc1nc(OC)ncc1c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H23N3O3/c1-13(21-8-10-24-11-9-21)14-4-6-15(7-5-14)16-12-19-18(23-3)20-17(16)22-2/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: IFAHQZMHHVADQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}morpholine
• IUPAC传统名: 4-{1-[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}morpholine
• 别名: 4-{1-[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8329411
• LogD (pH = 7.4): 2.4575016
• Log P: 2.7943332
• 摩尔折射率: 93.0804 cm^3
• 极化性: 37.072243 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.12
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5