2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 837947
• 分子式: C14H17F2NO4
• 平均质量: 301.2858864
• 单一同位素质量: 301.11256447
• SMILES: c1(CN2C(CC(=O)O)COCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCOCC1CC(=O)O)F)F
• InChI: InChI=1S/C14H17F2NO4/c1-20-12-3-2-11(15)14(16)10(12)7-17-4-5-21-8-9(17)6-13(18)19/h2-3,9H,4-8H2,1H3,(H,18,19)
• InChIKey: RZUNHTXVYYIHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholin-3-yl}acetic acid
• 别名: [4-(2,3-difluoro-6-methoxybenzyl)-3-morpholinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0306554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49610373
• LogD (pH = 7.4): -1.7266788
• Log P: -0.22004038
• 摩尔折射率: 71.0254 cm^3
• 极化性: 27.269747 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5