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

• ChemBase编号: 562946
• 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(Cc1ccc(cc1)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H31N3O2S/c1-19(2)30(28,29)24-25-16-23(27(24)15-14-21-8-6-5-7-9-21)18-26(4)17-22-12-10-20(3)11-13-22/h5-13,16,19H,14-15,17-18H2,1-4H3
• InChIKey: BYTNCAKHRRUJTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2169123
• LogD (pH = 7.4): 4.7783017
• Log P: 4.7931986
• 摩尔折射率: 123.8294 cm^3
• 极化性: 48.353268 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: 4.78
• LOG S: -3.0
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8