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

• ChemBase编号: 225450
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H16N2O4/c1-18-16(21)11-6-8-13(9-7-11)19-15(20)10-12-4-2-3-5-14(12)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: XPUDYZYBGZAQJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281360
• PubChem CID: 56763651

理论计算性质

• Acid pKa: 3.8516066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12481845
• LogD (pH = 7.4): -1.4607286
• Log P: 1.7771952
• 摩尔折射率: 86.8742 cm^3
• 极化性: 31.825249 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 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