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

• ChemBase编号: 225322
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-19-16(21)10-12-5-4-7-14(9-12)20-17(22)11-13-6-2-3-8-15(13)18(23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: OAMBOZIRFIEMHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281232
• PubChem CID: 56763535

理论计算性质

• Acid pKa: 3.8516004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10498397
• LogD (pH = 7.4): -1.4805629
• Log P: 1.7573607
• 摩尔折射率: 90.9256 cm^3
• 极化性: 33.87091 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