2-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 364592
• 分子式: C15H20FNO5
• 平均质量: 313.3214032
• 单一同位素质量: 313.13255097
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C(CC(=O)O)COCC1
• Canonical SMILES: COc1cc(CN2CCOCC2CC(=O)O)c(cc1OC)F
• InChI: InChI=1S/C15H20FNO5/c1-20-13-5-10(12(16)7-14(13)21-2)8-17-3-4-22-9-11(17)6-15(18)19/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,18,19)
• InChIKey: MIEUDFUURAPUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]morpholin-3-yl}acetic acid
• 别名: [4-(2-fluoro-4,5-dimethoxybenzyl)morpholin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.827086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1291859
• LogD (pH = 7.4): -2.0571907
• Log P: -1.0217861
• 摩尔折射率: 77.2722 cm^3
• 极化性: 30.041325 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.27
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6