[(5-fluoro-1H-indol-2-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 482430
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2[nH]c3c(c2)cc(cc3)F)C)cc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1)cc(cc2)F)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H19FN2O2S/c1-21(11-13-3-6-17(7-4-13)24(2,22)23)12-16-10-14-9-15(19)5-8-18(14)20-16/h3-10,20H,11-12H2,1-2H3
• InChIKey: FVNWLEYBWCPWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.733394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.576993
• LogD (pH = 7.4): 2.586392
• Log P: 2.6408894
• 摩尔折射率: 94.3973 cm^3
• 极化性: 37.792492 Å^3
• 极化表面积: 53.17 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: 1
• Log P: 2.19
• LOG S: -2.59
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5