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

• ChemBase编号: 345893
• 分子式: C14H16FN3O4
• 平均质量: 309.2929432
• 单一同位素质量: 309.11248423
• SMILES: c1(nnc(o1)C)CN(C(c1cc(c(cc1)OC)F)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1F)C(N(Cc1nnc(o1)C)C)C(=O)O
• InChI: InChI=1S/C14H16FN3O4/c1-8-16-17-12(22-8)7-18(2)13(14(19)20)9-4-5-11(21-3)10(15)6-9/h4-6,13H,7H2,1-3H3,(H,19,20)
• InChIKey: BOOWQBBJVNWFCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8475704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2746899
• LogD (pH = 7.4): -2.73959
• Log P: -0.7830283
• 摩尔折射率: 76.4161 cm^3
• 极化性: 28.550743 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.35
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6