2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 597377
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: o1c(nnc1CC)SCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O3S/c1-2-15-19-20-17(24-15)25-12-16(22)21(11-14-7-5-9-23-14)10-13-6-3-4-8-18-13/h3-4,6,8,14H,2,5,7,9-12H2,1H3
• InChIKey: LSLVKTKCQQZLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.623262
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88698953
• LogD (pH = 7.4): 0.9044463
• Log P: 0.9046738
• 摩尔折射率: 96.3194 cm^3
• 极化性: 36.779274 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 0.18
• LOG S: -2.0
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8