2-chloro-N-{4-[4-(2-methylbutan-2-yl)phenoxy]phenyl}acetamide

• ChemBase编号: 229306
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: C(=O)(Nc1ccc(Oc2ccc(C(CC)(C)C)cc2)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(CC)(C)C
• InChI: InChI=1S/C19H22ClNO2/c1-4-19(2,3)14-5-9-16(10-6-14)23-17-11-7-15(8-12-17)21-18(22)13-20/h5-12H,4,13H2,1-3H3,(H,21,22)
• InChIKey: WNSGRYBMASEHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-[4-(2-methylbutan-2-yl)phenoxy]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{4-[4-(2-methylbutan-2-yl)phenoxy]phenyl}acetamide
• 别名: 2-Chloro-N-{4-[4-(1,1-dimethyl-propyl)-phenoxy]-phenyl}-acetamide

登记号

• MDL号: MFCD03147300
• PubChem SID: 164285216
• PubChem CID: 2396538

理论计算性质

• Acid pKa: 13.833655
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.238212
• LogD (pH = 7.4): 5.238212
• Log P: 5.238212
• 摩尔折射率: 95.1819 cm^3
• 极化性: 36.4773 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.227

产品相关信息

• 纯度: 95%