benzyl({[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 493259
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C22H33N3O3S/c1-24(16-19-9-5-3-6-10-19)17-21-15-23-22(25(21)13-14-28-2)29(26,27)18-20-11-7-4-8-12-20/h3,5-6,9-10,15,20H,4,7-8,11-14,16-18H2,1-2H3
• InChIKey: URQXMSDMVZGDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8760762
• LogD (pH = 7.4): 3.395407
• Log P: 3.4083784
• 摩尔折射率: 117.1247 cm^3
• 极化性: 46.236435 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -2.11
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9