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

• ChemBase编号: 225474
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1cccc(c1)CC(=O)N
• InChI: InChI=1S/C17H16N2O4/c18-15(20)9-11-4-3-6-13(8-11)19-16(21)10-12-5-1-2-7-14(12)17(22)23/h1-8H,9-10H2,(H2,18,20)(H,19,21)(H,22,23)
• InChIKey: IHOKHYQJYTUJCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281384
• PubChem CID: 56763669

理论计算性质

• Acid pKa: 3.8516002
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11869209
• LogD (pH = 7.4): -1.704239
• Log P: 1.5336846
• 摩尔折射率: 86.0289 cm^3
• 极化性: 32.035194 Å^3
• 极化表面积: 109.49 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