N-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide

• ChemBase编号: 615492
• 分子式: C11H10ClN3O2
• 平均质量: 251.669
• 单一同位素质量: 251.04615426
• SMILES: c1(nc(no1)C)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)c1onc(n1)C)Cl
• InChI: InChI=1S/C11H10ClN3O2/c1-6-13-11(17-15-6)9-5-8(14-7(2)16)3-4-10(9)12/h3-5H,1-2H3,(H,14,16)
• InChIKey: FGJNNKMMUTVIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
• IUPAC传统名: N-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
• 别名: N-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.017811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2512796
• LogD (pH = 7.4): 2.2512798
• Log P: 2.2512798
• 摩尔折射率: 76.0679 cm^3
• 极化性: 24.301767 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2