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

• ChemBase编号: 460283
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: o1c(nnc1CC)SCC(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-15-18-19-16(21-15)22-10-14(20)17-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,13H,2,5,7,9-10H2,1H3,(H,17,20)
• InChIKey: DFIWEIREDWFKOI-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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.655154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.387402
• LogD (pH = 7.4): 2.3874018
• Log P: 2.387402
• 摩尔折射率: 88.0289 cm^3
• 极化性: 33.18578 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4