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

• ChemBase编号: 327847
• 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(c1c(cc(cc1)F)OC)C(=O)O)C
• Canonical SMILES: COc1cc(F)ccc1C(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)10-5-4-9(15)6-11(10)21-3/h4-6,13H,7H2,1-3H3,(H,19,20)
• InChIKey: AWWMSTGOQBNZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8042595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2135179
• LogD (pH = 7.4): -2.745776
• Log P: -0.46073315
• 摩尔折射率: 76.4161 cm^3
• 极化性: 28.55073 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: 2.24
• LOG S: -5.44
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6