N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 787000
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC(c1c(F)cccc1)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC(c1ccccc1F)O
• InChI: InChI=1S/C21H23FN2O2/c1-12-8-13(2)21-17(9-12)16(14(3)24-21)10-20(26)23-11-19(25)15-6-4-5-7-18(15)22/h4-9,19,24-25H,10-11H2,1-3H3,(H,23,26)
• InChIKey: VIJFNPHTFIBBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.721831
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5897338
• LogD (pH = 7.4): 3.5897336
• Log P: 3.5897338
• 摩尔折射率: 101.1946 cm^3
• 极化性: 39.24713 Å^3
• 极化表面积: 65.12 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: 2
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5