2-({[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225236
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)Cc1ccccc1C(=O)O)cc(cc2)OC
• InChI: InChI=1S/C21H20N2O6/c1-3-29-21(27)19-18(15-11-13(28-2)8-9-16(15)22-19)23-17(24)10-12-6-4-5-7-14(12)20(25)26/h4-9,11,22H,3,10H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: TZFHJIZXNQCLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281146
• PubChem CID: 56723777

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9218774
• LogD (pH = 7.4): 0.33620808
• Log P: 3.5742557
• 摩尔折射率: 107.1002 cm^3
• 极化性: 41.136726 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 8
• 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