2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 396328
• 分子式: C18H15F4N3O
• 平均质量: 365.3248128
• 单一同位素质量: 365.115125
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC(C(F)(F)F)c1cnccc1)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H15F4N3O/c1-10-13(12-5-2-6-14(19)16(12)24-10)8-15(26)25-17(18(20,21)22)11-4-3-7-23-9-11/h2-7,9,17,24H,8H2,1H3,(H,25,26)
• InChIKey: NHSKTWNGXICQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.856709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.929157
• LogD (pH = 7.4): 2.9763534
• Log P: 2.9904168
• 摩尔折射率: 88.1131 cm^3
• 极化性: 33.466885 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.57
• LOG S: -2.76
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5