1-[4-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 654814
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-12(23)16-9-13(11-25-16)10-22-8-4-6-15(22)18-20-17(21-24-18)14-5-2-3-7-19-14/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3
• InChIKey: ZXTYDOLLHWJPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91374
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3596914
• LogD (pH = 7.4): 3.0374587
• Log P: 3.058824
• 摩尔折射率: 106.6176 cm^3
• 极化性: 36.842766 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.02
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5