3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide

• ChemBase编号: 618939
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nnc(o1)CCC(=O)NCCOc1cnccc1)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCCOc1cccnc1
• InChI: InChI=1S/C17H18N4O3S/c1-12-4-5-14(25-12)17-21-20-16(24-17)7-6-15(22)19-9-10-23-13-3-2-8-18-11-13/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,22)
• InChIKey: BWISZTOSGRXQDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.724893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1242203
• LogD (pH = 7.4): 1.1925391
• Log P: 1.1935028
• 摩尔折射率: 104.4796 cm^3
• 极化性: 35.995876 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.36
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8