2-(3,5-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase编号: 813188
• 分子式: C23H17Cl2NO4
• 平均质量: 442.29138
• 单一同位素质量: 441.05346339
• SMILES: C(C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C(NC(c1cc(Cl)cc(c1)Cl)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17Cl2NO4/c24-14-9-13(10-15(25)11-14)21(22(27)28)26-23(29)30-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12H2,(H,26,29)(H,27,28)
• InChIKey: YSUMKVCHTFEAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC传统名: (3,5-dichlorophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• 别名: (3,5-DICHLORO-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

理论计算性质

• Acid pKa: 3.5511913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6786625
• LogD (pH = 7.4): 2.261612
• Log P: 5.621072
• 摩尔折射率: 114.0507 cm^3
• 极化性: 45.485497 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: false

分子性质

产品相关信息

• 纯度: 98%