[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 860409
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c2c(c1C)cc(cc2)F)CC1CCCO1
• InChI: InChI=1S/C18H25FN2O2/c1-13-16-10-14(19)5-6-17(16)20-18(13)12-21(7-9-22-2)11-15-4-3-8-23-15/h5-6,10,15,20H,3-4,7-9,11-12H2,1-2H3
• InChIKey: TUTKQPCXSRIHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• 别名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-2-methoxy-N-(tetrahydrofuran-2-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.810778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2812269
• LogD (pH = 7.4): 2.054712
• Log P: 2.9611425
• 摩尔折射率: 90.1205 cm^3
• 极化性: 35.694633 Å^3
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.02
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 7