{[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid

• ChemBase编号: 2554
• 分子式: C14H16BNO4
• 平均质量: 273.09214
• 单一同位素质量: 273.1172384
• SMILES: CCOc1c(C(=O)NCB(O)O)c2c(cccc2)cc1
• Canonical SMILES: CCOc1ccc2c(c1C(=O)NCB(O)O)cccc2
• InChI: InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
• InChIKey: VGXJNGVFESCMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid
• IUPAC传统名: [(2-ethoxynaphthalen-1-yl)formamido]methylboronic acid
• 别名: [(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid

登记号

• PubChem SID: 46508531; 160966004
• PubChem CID: 5288987

理论计算性质

JChem

• Acid pKa: 14.350285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2103999
• LogD (pH = 7.4): 2.2103999
• Log P: 2.2104
• 摩尔折射率: 71.5483 cm^3
• 极化性: 30.088379 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -3.52
• 溶解度: 8.15e-02 g/l

详细说明

DrugBank - DB02841

Drug information: experimental