2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 503209
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(noc1CN(C(=O)C(c1ccc(cc1)OC)O)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N(Cc1onc(n1)c1cccnc1)C)O
• InChI: InChI=1S/C18H18N4O4/c1-22(18(24)16(23)12-5-7-14(25-2)8-6-12)11-15-20-17(21-26-15)13-4-3-9-19-10-13/h3-10,16,23H,11H2,1-2H3
• InChIKey: RSTTUQOELROJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.456804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2228962
• LogD (pH = 7.4): 1.228595
• Log P: 1.2286721
• 摩尔折射率: 104.5925 cm^3
• 极化性: 36.153637 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6