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

• ChemBase编号: 381129
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: n1c(onc1CC)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: CCc1noc(n1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C12H16N4O2S/c1-3-10-15-12(18-16-10)6-13-11(17)5-4-9-8(2)14-7-19-9/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: SIYFHMGJSLGIQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.285077
• LogD (pH = 7.4): 1.2854457
• Log P: 1.2854567
• 摩尔折射率: 72.2305 cm^3
• 极化性: 26.856153 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.71
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5