2-[({3-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase编号: 225334
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(NC(C)C)c1cc(NC(=O)Cc2c(C(=O)O)cccc2)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H20N2O4/c1-12(2)20-18(23)14-7-5-8-15(10-14)21-17(22)11-13-6-3-4-9-16(13)19(24)25/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: YRBZBABSYPIKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)methyl]benzoic acid
• IUPAC传统名: 2-({[3-(isopropylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281244
• PubChem CID: 56763545

理论计算性质

• Acid pKa: 3.8516123
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8982013
• LogD (pH = 7.4): -0.6873455
• Log P: 2.5505784
• 摩尔折射率: 96.0416 cm^3
• 极化性: 35.496174 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 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