2-(5-fluoro-2-methoxyphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 419565
• 分子式: C16H20FN3O5
• 平均质量: 353.3455032
• 单一同位素质量: 353.13869898
• SMILES: c1(C(N(Cc2nc(no2)CCOC)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COCCc1noc(n1)CN(C(c1cc(F)ccc1OC)C(=O)O)C
• InChI: InChI=1S/C16H20FN3O5/c1-20(9-14-18-13(19-25-14)6-7-23-2)15(16(21)22)11-8-10(17)4-5-12(11)24-3/h4-5,8,15H,6-7,9H2,1-3H3,(H,21,22)
• InChIKey: ZRFGBDICTLTBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8030202
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.059046693
• LogD (pH = 7.4): -1.5223528
• Log P: 0.91990316
• 摩尔折射率: 87.4431 cm^3
• 极化性: 32.941257 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -4.2
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 9