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

• ChemBase编号: 775280
• 分子式: C20H25FN4O3S
• 平均质量: 420.5009032
• 单一同位素质量: 420.1631399
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C20H25FN4O3S/c1-24(11-16-9-14-8-15(21)5-6-19(14)23-16)12-17-10-22-20(29(2,26)27)25(17)13-18-4-3-7-28-18/h5-6,8-10,18,23H,3-4,7,11-13H2,1-2H3
• InChIKey: OZLKBCKYWFQXGF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.4230705
• LogD (pH = 7.4): 1.7623268
• Log P: 1.7689354
• 摩尔折射率: 109.8543 cm^3
• 极化性: 43.744747 Å^3
• 极化表面积: 80.22 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.64
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6