3-[(1H-indol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 225027
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H16N2O3/c1-15(2)11(12(15)14(19)20)13(18)17-9-3-4-10-8(7-9)5-6-16-10/h3-7,11-12,16H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: CXNVATYHOZHZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-indol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[(1H-indol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164280937
• PubChem CID: 52994435

理论计算性质

• Acid pKa: 4.2907906
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.66615677
• LogD (pH = 7.4): -1.0703547
• Log P: 1.8993251
• 摩尔折射率: 74.6703 cm^3
• 极化性: 29.395836 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 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