(3-{[(1H-indol-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate

• ChemBase编号: 494788
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c(c(cc(c1CNCc1c2c([nH]cc2)ccc1)C)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C22H26N2O2/c1-14-10-15(2)21(13-26-17(4)25)16(3)20(14)12-23-11-18-6-5-7-22-19(18)8-9-24-22/h5-10,23-24H,11-13H2,1-4H3
• InChIKey: HTIDWGMJYAALLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(1H-indol-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• IUPAC传统名: (3-{[(1H-indol-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• 别名: 3-{[(1H-indol-4-ylmethyl)amino]methyl}-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• Acid pKa: 16.341257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4029232
• LogD (pH = 7.4): 2.5330672
• Log P: 4.5688696
• 摩尔折射率: 106.0961 cm^3
• 极化性: 41.96137 Å^3
• 极化表面积: 54.12 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: 3.82
• LOG S: -4.01
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 7