4-{[1-(3,5-dimethyl-1H-indol-2-yl)-N-ethylformamido]methyl}benzoic acid

• ChemBase编号: 612034
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N2O3/c1-4-23(12-15-6-8-16(9-7-15)21(25)26)20(24)19-14(3)17-11-13(2)5-10-18(17)22-19/h5-11,22H,4,12H2,1-3H3,(H,25,26)
• InChIKey: WJOSEYPFKBQLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,5-dimethyl-1H-indol-2-yl)-N-ethylformamido]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(3,5-dimethyl-1H-indol-2-yl)-N-ethylformamido]methyl}benzoic acid
• 别名: 4-{[[(3,5-dimethyl-1H-indol-2-yl)carbonyl](ethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0651984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6087115
• LogD (pH = 7.4): 0.93521845
• Log P: 4.055708
• 摩尔折射率: 102.5936 cm^3
• 极化性: 39.337917 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5