2-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]carbamoyl}benzoic acid

• ChemBase编号: 186559
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: c1(c(C(=O)O)cccc1)C(=O)NCCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-23(2)17-24(13-15-29-23,16-18-8-4-3-5-9-18)12-14-25-21(26)19-10-6-7-11-20(19)22(27)28/h3-11H,12-17H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: HKOFUQLUQLQORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]carbamoyl}benzoic acid
• IUPAC传统名: 2-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]carbamoyl}benzoic acid

登记号

• PubChem SID: 164242469
• PubChem CID: 3145029

理论计算性质

• Acid pKa: 3.6640778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.235579
• LogD (pH = 7.4): 0.74951476
• Log P: 4.0691185
• 摩尔折射率: 113.4889 cm^3
• 极化性: 43.38216 Å^3
• 极化表面积: 75.63 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