2-({[5-carbamoyl-2-(propan-2-yloxy)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225337
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)c(OC(C)C)ccc(C(=O)N)c1
• Canonical SMILES: CC(Oc1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)N)C
• InChI: InChI=1S/C19H20N2O5/c1-11(2)26-16-8-7-13(18(20)23)9-15(16)21-17(22)10-12-5-3-4-6-14(12)19(24)25/h3-9,11H,10H2,1-2H3,(H2,20,23)(H,21,22)(H,24,25)
• InChIKey: ZFMUFDZZVKLZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-carbamoyl-2-(propan-2-yloxy)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-{[(5-carbamoyl-2-isopropoxyphenyl)carbamoyl]methyl}benzoic acid

登记号

• PubChem SID: 164281247
• PubChem CID: 56763548

理论计算性质

• Acid pKa: 3.851604
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.516854
• LogD (pH = 7.4): -1.0687
• Log P: 2.169231
• 摩尔折射率: 97.6081 cm^3
• 极化性: 36.19995 Å^3
• 极化表面积: 118.72 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