2-chloro-N-(1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-yl)acetamide

• ChemBase编号: 164076
• 分子式: C14H17ClN2O
• 平均质量: 264.75058
• 单一同位素质量: 264.10294085
• SMILES: c1(ccc2c(c1)C(C(=C)N2C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)C(C)(C)C(=C)N2C
• InChI: InChI=1S/C14H17ClN2O/c1-9-14(2,3)11-7-10(16-13(18)8-15)5-6-12(11)17(9)4/h5-7H,1,8H2,2-4H3,(H,16,18)
• InChIKey: LQAYFOAWQOGESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-yl)acetamide
• IUPAC传统名: 2-chloro-N-(1,3,3-trimethyl-2-methylideneindol-5-yl)acetamide
• 别名: 2-Chloro-N-(2,3-dihydro-1,3,3-trimethyl-2-methylene-1H-indol-5-yl)acetamide; 5-Chloroacetamido-2-methylene-1,3,3-trimethylindoline

登记号

• CAS号: 51980-53-1
• PubChem SID: 162258211
• PubChem CID: 14745342

理论计算性质

• Acid pKa: 14.535801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8593218
• LogD (pH = 7.4): 2.8594108
• Log P: 2.859412
• 摩尔折射率: 77.0448 cm^3
• 极化性: 28.237217 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Ethanol; Methanol
• 外观: Purple Solid
• 熔点: 108-114°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere