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

• ChemBase编号: 626572
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: n1c(onc1CCC)CN(C(c1cc(c(cc1)OC)F)C(=O)O)C
• Canonical SMILES: CCCc1noc(n1)CN(C(c1ccc(c(c1)F)OC)C(=O)O)C
• InChI: InChI=1S/C16H20FN3O4/c1-4-5-13-18-14(24-19-13)9-20(2)15(16(21)22)10-6-7-12(23-3)11(17)8-10/h6-8,15H,4-5,9H2,1-3H3,(H,21,22)
• InChIKey: SBBPCGGPSFMMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9112513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1462749
• LogD (pH = 7.4): -0.384974
• Log P: 1.6802871
• 摩尔折射率: 85.5182 cm^3
• 极化性: 32.190548 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.47
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8