N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide

• ChemBase编号: 76678
• 分子式: C17H24BNO3
• 平均质量: 301.18836
• 单一同位素质量: 301.18492403
• SMILES: O1CC(COB1c1cccc(c1)C(=O)NC1CCCC1)(C)C
• Canonical SMILES: O=C(c1cccc(c1)B1OCC(CO1)(C)C)NC1CCCC1
• InChI: InChI=1S/C17H24BNO3/c1-17(2)11-21-18(22-12-17)14-7-5-6-13(10-14)16(20)19-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: MHKAPNIFTSTPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide
• IUPAC传统名: N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide
• 别名: 3-(环戊基氨甲酰基)苯硼酸新戊二醇酯; 3-(Cyclopentylaminocarbonyl)phenyl]boronic acid, neopentyl glycol ester; N-Cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(Cyclopentylcarbamoyl)benzeneboronic acid neopentyl glycol ester

登记号

• CAS号: 850567-45-2
• MDL号: MFCD06659914
• PubChem SID: 162041582
• PubChem CID: 44118536

理论计算性质

• Acid pKa: 14.596897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1642
• LogD (pH = 7.4): 4.1642
• Log P: 4.1642
• 摩尔折射率: 81.6121 cm^3
• 极化性: 33.46595 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

理化性质

• 熔点: 158-160°C; 158-160°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 95%