N-cyclooctyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)acetamide

• ChemBase编号: 422834
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(on1)CCNCC(=O)NC1CCCCCCC1)c1ncccc1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H27N5O2/c25-17(22-15-8-4-2-1-3-5-9-15)14-20-13-11-18-23-19(24-26-18)16-10-6-7-12-21-16/h6-7,10,12,15,20H,1-5,8-9,11,13-14H2,(H,22,25)
• InChIKey: NEPTYJHMQCCMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)acetamide
• IUPAC传统名: N-cyclooctyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)acetamide
• 别名: N-cyclooctyl-2-{[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.133756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29343477
• LogD (pH = 7.4): 2.0374794
• Log P: 2.6883469
• 摩尔折射率: 109.8504 cm^3
• 极化性: 38.858795 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7