2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 772192
• 分子式: C20H18F2N2O
• 平均质量: 340.3665264
• 单一同位素质量: 340.13871965
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H18F2N2O/c1-12-16(15-3-2-4-17(22)20(15)23-12)11-19(25)24-10-9-18(24)13-5-7-14(21)8-6-13/h2-8,18,23H,9-11H2,1H3
• InChIKey: GOVFMOYOYRJCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
• 别名: 7-fluoro-3-{2-[2-(4-fluorophenyl)-1-azetidinyl]-2-oxoethyl}-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5078058
• LogD (pH = 7.4): 3.5078058
• Log P: 3.5078058
• 摩尔折射率: 92.8294 cm^3
• 极化性: 35.87664 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.65
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3