N-ethyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 440734
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)Cc1c(C)[nH]c2c1cccc2F)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H23FN2O3/c1-3-24(12-19(26)14-6-4-7-15(25)10-14)20(27)11-17-13(2)23-21-16(17)8-5-9-18(21)22/h4-10,19,23,25-26H,3,11-12H2,1-2H3
• InChIKey: PRFFZIYFUYXVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide
• 别名: N-ethyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.361596
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8397503
• LogD (pH = 7.4): 2.835119
• Log P: 2.8398097
• 摩尔折射率: 102.7384 cm^3
• 极化性: 40.0152 Å^3
• 极化表面积: 76.56 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: 2.72
• LOG S: -3.64
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6