3-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine

• ChemBase编号: 815333
• 分子式: C18H26BNO4
• 平均质量: 331.21434
• 单一同位素质量: 331.19548872
• SMILES: C(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1C(COCC1)C
• Canonical SMILES: CC1COCCN1C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BNO4/c1-13-12-22-11-10-20(13)16(21)14-6-8-15(9-7-14)19-23-17(2,3)18(4,5)24-19/h6-9,13H,10-12H2,1-5H3
• InChIKey: FINKPPWWVYGYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• IUPAC传统名: 3-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• 别名: (3-methylmorpholino)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone

登记号

• CAS号: NONE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.115
• LogD (pH = 7.4): 3.115
• Log P: 3.115
• 摩尔折射率: 88.0782 cm^3
• 极化性: 36.004723 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%