1,5-dimethyl 2-[(4-iodophenyl)formamido]pentanedioate

• ChemBase编号: 311427
• 分子式: C14H16INO5
• 平均质量: 405.18501
• 单一同位素质量: 405.00732062
• SMILES: C(=O)(NC(C(=O)OC)CCC(=O)OC)c1ccc(cc1)I
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1)I)CCC(=O)OC
• InChI: InChI=1S/C14H16INO5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,18)
• InChIKey: GUIAUTJTUAVNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl 2-[(4-iodophenyl)formamido]pentanedioate
• IUPAC传统名: 1,5-dimethyl 2-[(4-iodophenyl)formamido]pentanedioate
• 别名: dimethyl N-(4-iodobenzoyl)glutamate

登记号

• CAS号: 473444-31-4
• MDL号: MFCD01605810

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9618915
• LogD (pH = 7.4): 1.9618917
• Log P: 1.9618917
• 摩尔折射率: 84.3027 cm^3
• 极化性: 32.94461 Å^3
• 极化表面积: 81.7 Å^2