N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 830252
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(nc(on1)CCC(=O)NCCc1nc(nc(c1)O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H21N5O4/c1-12-21-13(11-17(26)22-12)9-10-20-16(25)7-8-18-23-19(24-28-18)14-5-3-4-6-15(14)27-2/h3-6,11H,7-10H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: YQOIMYDOSMQZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.007812
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4089181
• LogD (pH = 7.4): 2.4089208
• Log P: 2.4089313
• 摩尔折射率: 112.9742 cm^3
• 极化性: 38.87765 Å^3
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.41
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 8