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

• ChemBase编号: 633343
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCCc1sccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCCc1cccs1
• InChI: InChI=1S/C15H16N4O3S/c1-10-9-12(19-22-10)15-18-17-14(21-15)5-4-13(20)16-7-6-11-3-2-8-23-11/h2-3,8-9H,4-7H2,1H3,(H,16,20)
• InChIKey: KCTGCVDCJDVQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2200894
• LogD (pH = 7.4): 1.2200894
• Log P: 1.2200894
• 摩尔折射率: 96.7257 cm^3
• 极化性: 32.247658 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 0.1
• LOG S: -4.2
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7