2-[({[(2-methylpropyl)carbamoyl]methyl}carbamoyl)methyl]benzoic acid

• ChemBase编号: 225956
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(c1c(CC(=O)NCC(=O)NCC(C)C)cccc1)O
• Canonical SMILES: CC(CNC(=O)CNC(=O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10(2)8-16-14(19)9-17-13(18)7-11-5-3-4-6-12(11)15(20)21/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: UFRVJKARJHXLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(2-methylpropyl)carbamoyl]methyl}carbamoyl)methyl]benzoic acid
• IUPAC传统名: 2-[({[(2-methylpropyl)carbamoyl]methyl}carbamoyl)methyl]benzoic acid

登记号

• PubChem SID: 164281866
• PubChem CID: 71691954

理论计算性质

• Acid pKa: 3.8516717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.82797736
• LogD (pH = 7.4): -2.413559
• Log P: 0.8243304
• 摩尔折射率: 77.8884 cm^3
• 极化性: 29.84224 Å^3
• 极化表面积: 95.5 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

• 分类: Derivatives & analogs of Natural Compounds