2-(4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 729655
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(N2CC(Cc3nc(on3)CC)OCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H23N5O3/c1-3-19-22-17(24-28-19)11-14-12-25(8-9-27-14)18-10-13(2)21-20(23-18)15-6-4-5-7-16(15)26/h4-7,10,14,26H,3,8-9,11-12H2,1-2H3
• InChIKey: NWRMLJFPYDJJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.344069
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6970856
• LogD (pH = 7.4): 3.6212933
• Log P: 3.8394995
• 摩尔折射率: 116.699 cm^3
• 极化性: 39.740993 Å^3
• 极化表面积: 97.4 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: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.72
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 5