N-cyclooctyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 785009
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(on1)CCC(=O)NC1CCCCCCC1)c1nnccc1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H23N5O2/c23-15(19-13-7-4-2-1-3-5-8-13)10-11-16-20-17(22-24-16)14-9-6-12-18-21-14/h6,9,12-13H,1-5,7-8,10-11H2,(H,19,23)
• InChIKey: XXTRMLNWUXLFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-cyclooctyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-cyclooctyl-3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.104274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.150594
• LogD (pH = 7.4): 2.1505957
• Log P: 2.150596
• 摩尔折射率: 101.6887 cm^3
• 极化性: 34.70548 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5