1-(3-methylphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 801299
• 分子式: C11H13NO
• 平均质量: 175.22702
• 单一同位素质量: 175.09971404
• SMILES: C1(CC1)(C(=O)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1(CC1)C(=O)N
• InChI: InChI=1S/C11H13NO/c1-8-3-2-4-9(7-8)11(5-6-11)10(12)13/h2-4,7H,5-6H2,1H3,(H2,12,13)
• InChIKey: WKFMYGMBDKQEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3-methylphenyl)cyclopropane-1-carboxamide
• 别名: 1-(3-METHYLPHENYL)CYCLOPROPANECARBOXAMIDE

理论计算性质

• Acid pKa: 16.42575
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9527476
• LogD (pH = 7.4): 1.9527476
• Log P: 1.9527476
• 摩尔折射率: 51.5023 cm^3
• 极化性: 19.935871 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%