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

• ChemBase编号: 838574
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H18N6O2/c23-15(10-22-19-12-6-1-2-7-13(12)20-22)17-9-8-14-18-16(24-21-14)11-4-3-5-11/h1-2,6-7,11H,3-5,8-10H2,(H,17,23)
• InChIKey: GOLYJVIGDLBPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.603833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0929947
• LogD (pH = 7.4): 2.0929952
• Log P: 2.0929952
• 摩尔折射率: 98.2794 cm^3
• 极化性: 33.624077 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.86
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6