3-{[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 225272
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(c(c2c([nH]1)cccc2OC)NC(=O)C1C(C1C(=O)O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)C1C(C1(C)C)C(=O)O)c(OC)ccc2
• InChI: InChI=1S/C18H20N2O6/c1-18(2)11(12(18)16(22)23)15(21)20-13-10-8(6-5-7-9(10)25-3)19-14(13)17(24)26-4/h5-7,11-12,19H,1-4H3,(H,20,21)(H,22,23)
• InChIKey: UWFGSLFOSRGZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-{[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164281182
• PubChem CID: 56723810

理论计算性质

• Acid pKa: 3.697962
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.51435435
• LogD (pH = 7.4): -0.99131685
• Log P: 2.315132
• 摩尔折射率: 93.0363 cm^3
• 极化性: 36.40754 Å^3
• 极化表面积: 117.72 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