2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide

• ChemBase编号: 253906
• 分子式: C14H17ClN2O
• 平均质量: 264.75058
• 单一同位素质量: 264.10294085
• SMILES: C(=O)(N(c1cc(cc(c1)C)C)CCC#N)C(Cl)C
• Canonical SMILES: CC(C(=O)N(c1cc(C)cc(c1)C)CCC#N)Cl
• InChI: InChI=1S/C14H17ClN2O/c1-10-7-11(2)9-13(8-10)17(6-4-5-16)14(18)12(3)15/h7-9,12H,4,6H2,1-3H3
• InChIKey: ZXBLTWBHXLZJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide
• IUPAC传统名: 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide
• 别名: 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)propanamide

登记号

• MDL号: MFCD12469461
• PubChem SID: 164309816
• PubChem CID: 43415458

理论计算性质

• Acid pKa: 17.765007
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.980918
• LogD (pH = 7.4): 2.980918
• Log P: 2.980918
• 摩尔折射率: 73.1297 cm^3
• 极化性: 27.772503 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.092

产品相关信息

• 纯度: 95%