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

• ChemBase编号: 855253
• 分子式: C14H16FN3O3S
• 平均质量: 325.3585432
• 单一同位素质量: 325.08964061
• SMILES: c1(c(nns1)C)CN(C(c1c(ccc(c1)F)OC)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1C(N(Cc1snnc1C)C)C(=O)O)F
• InChI: InChI=1S/C14H16FN3O3S/c1-8-12(22-17-16-8)7-18(2)13(14(19)20)10-6-9(15)4-5-11(10)21-3/h4-6,13H,7H2,1-3H3,(H,19,20)
• InChIKey: HDUXVSBNWTUWTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6919575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24749967
• LogD (pH = 7.4): -1.1238203
• Log P: 0.6860579
• 摩尔折射率: 80.3964 cm^3
• 极化性: 30.344206 Å^3
• 极化表面积: 75.55 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: 1.66
• LOG S: -5.06
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6