2-({[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase编号: 681152
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC(c1ccccc1)O)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C23H35N3O3S/c1-3-4-15-26-20(17-25(2)18-22(27)19-11-7-5-8-12-19)16-24-23(26)30(28,29)21-13-9-6-10-14-21/h5,7-8,11-12,16,21-22,27H,3-4,6,9-10,13-15,17-18H2,1-2H3
• InChIKey: JFHKYTQBQDNSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3208802
• LogD (pH = 7.4): 3.9666865
• Log P: 3.9860945
• 摩尔折射率: 121.1035 cm^3
• 极化性: 48.00256 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 4.25
• LOG S: -3.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8