2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one

• ChemBase编号: 653684
• 分子式: C14H15FN2O2
• 平均质量: 262.2795032
• 单一同位素质量: 262.11175595
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C14H15FN2O2/c1-8-11(5-13(19)17-6-9(18)7-17)10-3-2-4-12(15)14(10)16-8/h2-4,9,16,18H,5-7H2,1H3
• InChIKey: AXTKQUQVHXVXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
• 别名: 1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.36048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.890569
• LogD (pH = 7.4): 0.890569
• Log P: 0.890569
• 摩尔折射率: 69.4273 cm^3
• 极化性: 27.263739 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.67
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2