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

• ChemBase编号: 682997
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(onc1CCNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-12-14(24-11-19-12)7-8-16(22)18-10-9-15-20-17(23-21-15)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,18,22)
• InChIKey: AWZFTTWGHNMFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.670227
• LogD (pH = 7.4): 2.6706018
• Log P: 2.6706066
• 摩尔折射率: 102.9639 cm^3
• 极化性: 35.27967 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7