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

• ChemBase编号: 376708
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1c(noc1CN(C(=O)CSc1cc(OC)ccc1)C)c1ccncc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-22(17(23)12-26-15-5-3-4-14(10-15)24-2)11-16-20-18(21-25-16)13-6-8-19-9-7-13/h3-10H,11-12H2,1-2H3
• InChIKey: IHALVBFRMMFJSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.796177
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1276405
• LogD (pH = 7.4): 2.1281826
• Log P: 2.1281896
• 摩尔折射率: 110.9378 cm^3
• 极化性: 38.56521 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.1
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7