5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid

• ChemBase编号: 586139
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-3-13-25(14-7-10-18-8-5-4-6-9-18)16-20-19-15-17(2)11-12-21(19)24-22(20)23(26)27/h4-6,8-9,11-12,15,24H,3,13-14,16H2,1-2H3,(H,26,27)
• InChIKey: YPBJCGWCYGACSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2464013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4505181
• LogD (pH = 7.4): 2.4367154
• Log P: 2.4514425
• 摩尔折射率: 107.3792 cm^3
• 极化性: 42.57957 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8