N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 435346
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H23FN2O2/c1-12-4-5-13(2)21-20(12)17(14(3)23-21)10-19(26)24-18(11-25)15-6-8-16(22)9-7-15/h4-9,18,23,25H,10-11H2,1-3H3,(H,24,26)
• InChIKey: NWSCCBTXDJMTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.001705
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5897338
• LogD (pH = 7.4): 3.589733
• Log P: 3.5897338
• 摩尔折射率: 101.1946 cm^3
• 极化性: 39.249184 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: 3.11
• LOG S: -4.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5