methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 361246
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCC1OCCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CCC1CCCCO1)C)C
• InChI: InChI=1S/C23H35N3O3S/c1-19(2)16-26-21(17-25(3)13-12-22-11-7-8-14-29-22)15-24-23(26)30(27,28)18-20-9-5-4-6-10-20/h4-6,9-10,15,19,22H,7-8,11-14,16-18H2,1-3H3
• InChIKey: RZPYUBXWJJCEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})[2-(oxan-2-yl)ethyl]amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5560226
• LogD (pH = 7.4): 3.4669006
• Log P: 3.5084913
• 摩尔折射率: 121.8015 cm^3
• 极化性: 48.076878 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: 3.94
• LOG S: -2.74
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9