(2S)-2-[2-(2,4-difluorophenoxy)acetamido]-2-(2,3-difluorophenyl)acetic acid

• ChemBase编号: 829414
• 分子式: C16H11F4NO4
• 平均质量: 357.2564528
• 单一同位素质量: 357.06242072
• SMILES: c1([C@@H](C(=O)O)NC(=O)COc2c(cc(cc2)F)F)c(c(F)ccc1)F
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1F)F)C(=O)O)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H11F4NO4/c17-8-4-5-12(11(19)6-8)25-7-13(22)21-15(16(23)24)9-2-1-3-10(18)14(9)20/h1-6,15H,7H2,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: JKNSBMLAGFCQJG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(2,4-difluorophenoxy)acetamido]-2-(2,3-difluorophenyl)acetic acid
• IUPAC传统名: (S)-[2-(2,4-difluorophenoxy)acetamido](2,3-difluorophenyl)acetic acid
• 别名: (2S)-{[(2,4-difluorophenoxy)acetyl]amino}(2,3-difluorophenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9638877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20012271
• LogD (pH = 7.4): -0.7852907
• Log P: 2.6955118
• 摩尔折射率: 76.6328 cm^3
• 极化性: 28.851597 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.81
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6