N-[2-(3,5-difluorophenyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 552348
• 分子式: C21H22F2N2O
• 平均质量: 356.4089864
• 单一同位素质量: 356.17001977
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCc1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H22F2N2O/c1-12-4-5-13(2)21-20(12)18(14(3)25-21)11-19(26)24-7-6-15-8-16(22)10-17(23)9-15/h4-5,8-10,25H,6-7,11H2,1-3H3,(H,24,26)
• InChIKey: LLWJSYAIOZEFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.641834
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.651432
• LogD (pH = 7.4): 4.651432
• Log P: 4.651432
• 摩尔折射率: 100.2035 cm^3
• 极化性: 38.282112 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.35
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5