5-fluoro-2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 638570
• 分子式: C19H18F2N2O
• 平均质量: 328.3558264
• 单一同位素质量: 328.13871965
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(Oc2c(F)cccc2)C1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C19H18F2N2O/c1-12-15-8-13(20)6-7-17(15)22-18(12)11-23-9-14(10-23)24-19-5-3-2-4-16(19)21/h2-8,14,22H,9-11H2,1H3
• InChIKey: ACYRKWPIFMYTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-indole
• 别名: 5-fluoro-2-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6171312
• LogD (pH = 7.4): 4.246091
• Log P: 4.2645226
• 摩尔折射率: 89.2921 cm^3
• 极化性: 35.025116 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.69
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 4