4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholine-2-carboxylic acid

• ChemBase编号: 828362
• 分子式: C13H15F2NO4
• 平均质量: 287.2593064
• 单一同位素质量: 287.09691441
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(C(=O)O)OCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCOC(C1)C(=O)O)F)F
• InChI: InChI=1S/C13H15F2NO4/c1-19-10-3-2-9(14)12(15)8(10)6-16-4-5-20-11(7-16)13(17)18/h2-3,11H,4-7H2,1H3,(H,17,18)
• InChIKey: VEYGITPQGSFTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholine-2-carboxylic acid
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4583764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9826577
• LogD (pH = 7.4): -1.9425207
• Log P: -0.5684638
• 摩尔折射率: 66.4011 cm^3
• 极化性: 25.458372 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4