[(4-fluorophenyl)methyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 617391
• 分子式: C23H28FN3O2S
• 平均质量: 429.5507232
• 单一同位素质量: 429.18862637
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1ccc(F)cc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O2S/c1-18(2)30(28,29)23-25-15-22(27(23)14-13-19-7-5-4-6-8-19)17-26(3)16-20-9-11-21(24)12-10-20/h4-12,15,18H,13-14,16-17H2,1-3H3
• InChIKey: CUNDYARAGGEYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl){[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: (4-fluorobenzyl){[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.066846
• LogD (pH = 7.4): 4.415599
• Log P: 4.422479
• 摩尔折射率: 119.0046 cm^3
• 极化性: 46.23425 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -2.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8