2-{2-[(3-nitrophenyl)carbamoyl]phenyl}acetic acid

• ChemBase编号: 74592
• 分子式: C15H12N2O5
• 平均质量: 300.26618
• 单一同位素质量: 300.07462149
• SMILES: [N+](=O)(c1cc(ccc1)NC(=O)c1c(cccc1)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1ccccc1C(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N2O5/c18-14(19)8-10-4-1-2-7-13(10)15(20)16-11-5-3-6-12(9-11)17(21)22/h1-7,9H,8H2,(H,16,20)(H,18,19)
• InChIKey: NRNCPFWSAOSRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-nitrophenyl)carbamoyl]phenyl}acetic acid
• IUPAC传统名: {2-[(3-nitrophenyl)carbamoyl]phenyl}acetic acid
• 别名: 2-{2-[N-(3-nitrophenyl)carbamoyl]phenyl}acetic acid

登记号

• MDL号: MFCD01567684
• PubChem SID: 162039511
• PubChem CID: 2737711

理论计算性质

• Acid pKa: 3.3327506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49110588
• LogD (pH = 7.4): -0.7781539
• Log P: 2.642863
• 摩尔折射率: 80.2238 cm^3
• 极化性: 29.061296 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true