2-({[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase编号: 409487
• 分子式: C23H37N3O3S
• 平均质量: 435.62318
• 单一同位素质量: 435.25556306
• SMILES: c1(n(c(cn1)CN(CC(c1ccccc1)O)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C23H37N3O3S/c1-5-6-14-26-21(16-24-23(26)30(28,29)15-10-11-19(2)3)17-25(4)18-22(27)20-12-8-7-9-13-20/h7-9,12-13,16,19,22,27H,5-6,10-11,14-15,17-18H2,1-4H3
• InChIKey: KWXPVXHZQYARQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[({1-butyl-2-[(4-methylpentyl)sulfonyl]-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): 3.4237587
• LogD (pH = 7.4): 4.0706496
• Log P: 4.0901213
• 摩尔折射率: 123.1955 cm^3
• 极化性: 48.730614 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.73
• LOG S: -3.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10