2-({[4-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225170
• 分子式: C20H18N2O6
• 平均质量: 382.36672
• 单一同位素质量: 382.11648631
• SMILES: c1(c(c2c([nH]1)cccc2OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)Cc1ccccc1C(=O)O)c(OC)ccc2
• InChI: InChI=1S/C20H18N2O6/c1-27-14-9-5-8-13-16(14)17(18(21-13)20(26)28-2)22-15(23)10-11-6-3-4-7-12(11)19(24)25/h3-9,21H,10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WKFDHQGKOFCKOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281080
• PubChem CID: 56723728

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.565069
• LogD (pH = 7.4): -0.020634098
• Log P: 3.2174478
• 摩尔折射率: 102.3516 cm^3
• 极化性: 39.30432 Å^3
• 极化表面积: 117.72 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