N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide

• ChemBase编号: 290899
• 分子式: C17H24BNO3
• 平均质量: 301.18836
• 单一同位素质量: 301.18492403
• SMILES: CC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
• Canonical SMILES: CC(=O)NC1(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H24BNO3/c1-12(20)19-17(10-11-17)13-6-8-14(9-7-13)18-21-15(2,3)16(4,5)22-18/h6-9H,10-11H2,1-5H3,(H,19,20)
• InChIKey: KKDGCTCNAIFTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide
• IUPAC传统名: N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide
• 别名: N-(1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)acetamide

登记号

• CAS号: 1218789-39-9
• PubChem SID: 180676430
• PubChem CID: 46739664

理论计算性质

• Acid pKa: 13.970158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9761
• LogD (pH = 7.4): 2.9761
• Log P: 2.9761
• 摩尔折射率: 80.7311 cm^3
• 极化性: 33.6804 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%