1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenylazepane

• ChemBase编号: 397202
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(n(c(cn1)CN1CCC(c2ccccc2)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H31N3O2S/c1-17(2)15-24-20(14-22-21(24)27(3,25)26)16-23-12-7-10-19(11-13-23)18-8-5-4-6-9-18/h4-6,8-9,14,17,19H,7,10-13,15-16H2,1-3H3
• InChIKey: BWSXGTQJXWQJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenylazepane
• IUPAC传统名: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-phenylazepane
• 别名: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-phenylazepane

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.405158
• LogD (pH = 7.4): 3.375492
• Log P: 3.4244692
• 摩尔折射率: 110.9374 cm^3
• 极化性: 43.627033 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.03
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4