[(5-fluoro-1H-indol-2-yl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 468342
• 分子式: C19H25FN4O3S
• 平均质量: 408.4902032
• 单一同位素质量: 408.1631399
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H25FN4O3S/c1-23(12-16-10-14-9-15(20)5-6-18(14)22-16)13-17-11-21-19(28(3,25)26)24(17)7-4-8-27-2/h5-6,9-11,22H,4,7-8,12-13H2,1-3H3
• InChIKey: JCKXFTYJSCRBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl]({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0153861
• LogD (pH = 7.4): 1.3566647
• Log P: 1.3633307
• 摩尔折射率: 107.5085 cm^3
• 极化性: 42.629604 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.42
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7