2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4,4-difluorobutanoic acid

• ChemBase编号: 811158
• 分子式: C19H17F2NO4
• 平均质量: 361.3393864
• 单一同位素质量: 361.11256447
• SMILES: C(=O)(C(CC(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: FC(CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)F
• InChI: InChI=1S/C19H17F2NO4/c20-17(21)9-16(18(23)24)22-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,22,25)(H,23,24)
• InChIKey: AYIZPDXXYIFMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4,4-difluorobutanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-difluorobutanoic acid
• 别名: 2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4,4-DIFLUORO-BUTYRIC ACID

理论计算性质

• Acid pKa: 3.9873137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9034826
• LogD (pH = 7.4): 0.25884607
• Log P: 3.425148
• 摩尔折射率: 88.8407 cm^3
• 极化性: 35.285015 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%