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

• ChemBase编号: 591089
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(CCSc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)CCSc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O2S/c1-14-4-7-16(8-5-14)26-11-10-23(3)13-18-17-12-15(2)6-9-19(17)22-20(18)21(24)25/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25)
• InChIKey: QUQFHVZTMMXBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2556462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0557058
• LogD (pH = 7.4): 2.0512817
• Log P: 2.0569255
• 摩尔折射率: 109.9544 cm^3
• 极化性: 42.95393 Å^3
• 极化表面积: 56.33 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7