3-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 496423
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C22H26N2O3/c1-14-6-8-20(16(3)11-14)27-10-9-24(4)13-18-17-12-15(2)5-7-19(17)23-21(18)22(25)26/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,25,26)
• InChIKey: WDCCXCOKVSGFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2443821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0429633
• LogD (pH = 7.4): 2.038646
• Log P: 2.0441515
• 摩尔折射率: 108.4967 cm^3
• 极化性: 42.33689 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7