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

• ChemBase编号: 654963
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCc1ccccc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c1-20(2)30(28,29)24-25-18-23(27(24)17-15-22-12-8-5-9-13-22)19-26(3)16-14-21-10-6-4-7-11-21/h4-13,18,20H,14-17,19H2,1-3H3
• InChIKey: MKGIYYMETAUMGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4351838
• LogD (pH = 7.4): 4.504304
• Log P: 4.5684385
• 摩尔折射率: 123.5432 cm^3
• 极化性: 48.356384 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.42
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9