N-(furan-2-ylmethyl)-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 89541
• 分子式: C19H24BNO4
• 平均质量: 341.20916
• 单一同位素质量: 341.17983865
• SMILES: O=C(c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C)NCc1ccco1
• Canonical SMILES: O=C(c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C)NCc1ccco1
• InChI: InChI=1S/C19H24BNO4/c1-13-8-9-14(17(22)21-12-15-7-6-10-23-15)11-16(13)20-24-18(2,3)19(4,5)25-20/h6-11H,12H2,1-5H3,(H,21,22)
• InChIKey: WHQXGKHYUXYABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 别名: N-[(Fur-2-yl)methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 2-(5-{[(Fur-2-yl)methyl]carbamoyl}-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-{[(Fur-2-yl)methyl]carbamoyl}-2-methylbenzeneboronic acid, pinacol ester

登记号

• PubChem SID: 162104698
• PubChem CID: 71300056

理论计算性质

• Acid pKa: 14.521247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9901998
• LogD (pH = 7.4): 3.9902
• Log P: 3.9902
• 摩尔折射率: 91.7329 cm^3
• 极化性: 36.89422 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon