N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-hydroxyphenoxy)acetamide

• ChemBase编号: 668551
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)COc1c(O)cccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)COc1ccccc1O
• InChI: InChI=1S/C20H22N2O3/c1-3-16-13(2)15-10-14(8-9-17(15)22-16)11-21-20(24)12-25-19-7-5-4-6-18(19)23/h4-10,22-23H,3,11-12H2,1-2H3,(H,21,24)
• InChIKey: CHGRXSQEZUFYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-hydroxyphenoxy)acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-hydroxyphenoxy)acetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(2-hydroxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.9257555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.46545
• LogD (pH = 7.4): 3.4641824
• Log P: 3.4654663
• 摩尔折射率: 97.7196 cm^3
• 极化性: 38.510498 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6