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

• ChemBase编号: 730234
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(ncc2c1cccc2)CC(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C15H17N5O2/c1-2-13-18-15(22-19-13)7-8-16-14(21)10-20-12-6-4-3-5-11(12)9-17-20/h3-6,9H,2,7-8,10H2,1H3,(H,16,21)
• InChIKey: LZRSEICSNMDUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1H-indazol-1-yl)acetamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(indazol-1-yl)acetamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1H-indazol-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 92.599 cm^3
• 极化性: 31.524872 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.681405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4434801
• LogD (pH = 7.4): 1.4434912
• Log P: 1.4434913

Provided by Chembridge

• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.53