tert-butyl N-[2-propyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]carbamate

• ChemBase编号: 805002
• 分子式: C23H33BN2O4
• 平均质量: 412.33012
• 单一同位素质量: 412.25333795
• SMILES: c1cc2c(cc1B1OC(C(O1)(C)C)(C)C)c(cc(n2)CCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(NC(=O)OC(C)(C)C)c2c(n1)ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C23H33BN2O4/c1-9-10-16-14-19(26-20(27)28-21(2,3)4)17-13-15(11-12-18(17)25-16)24-29-22(5,6)23(7,8)30-24/h11-14H,9-10H2,1-8H3,(H,25,26,27)
• InChIKey: YCBXZIXYWGKZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-propyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-propyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]carbamate
• 别名: 4-TERT-BUTOXYCARBONYLAMINO-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PROPYLQUINOLINE

理论计算性质

• Acid pKa: 12.333382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.9373846
• LogD (pH = 7.4): 5.969075
• Log P: 5.9695
• 摩尔折射率: 113.746 cm^3
• 极化性: 47.164368 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%