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

• ChemBase编号: 762914
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H21FN2O2/c1-22-16(10-14-9-15(21)7-8-18(14)22)11-23-12-17(13-23)25-20-6-4-3-5-19(20)24-2/h3-10,17H,11-13H2,1-2H3
• InChIKey: SBCPWQPPUBPSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8807976
• LogD (pH = 7.4): 3.6467326
• Log P: 3.6744041
• 摩尔折射率: 95.3944 cm^3
• 极化性: 37.89263 Å^3
• 极化表面积: 26.63 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.57
• 极化表面积: 26.63 Å^2
• 可自由旋转的化学键: 5