2-[({4-[(2-methylpropoxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase编号: 225562
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(C(=O)OCC(C)C)cc1
• Canonical SMILES: CC(COC(=O)c1ccc(cc1)NC(=O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C20H21NO5/c1-13(2)12-26-20(25)14-7-9-16(10-8-14)21-18(22)11-15-5-3-4-6-17(15)19(23)24/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MQPXYGSSVRQAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[(2-methylpropoxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid
• IUPAC传统名: 2-[({4-[(2-methylpropoxy)carbonyl]phenyl}carbamoyl)methyl]benzoic acid

登记号

• PubChem SID: 164281472
• PubChem CID: 10089540

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2982824
• LogD (pH = 7.4): 0.71273494
• Log P: 3.950659
• 摩尔折射率: 98.6686 cm^3
• 极化性: 37.08457 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds