3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

• ChemBase编号: 731198
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(nc(on1)CCC(=O)NCc1c(nns1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCc1snnc1C
• InChI: InChI=1S/C16H17N5O3S/c1-10-13(25-21-19-10)9-17-14(22)7-8-15-18-16(20-24-15)11-5-3-4-6-12(11)23-2/h3-6H,7-9H2,1-2H3,(H,17,22)
• InChIKey: FSQXXRXEXNURFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8201861
• LogD (pH = 7.4): 1.8201871
• Log P: 1.8201871
• 摩尔折射率: 103.8875 cm^3
• 极化性: 35.178577 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.22
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7