methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 588659
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCN1CCOCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CCN1CCOCC1)C)C
• InChI: InChI=1S/C22H34N4O3S/c1-19(2)16-26-21(17-24(3)9-10-25-11-13-29-14-12-25)15-23-22(26)30(27,28)18-20-7-5-4-6-8-20/h4-8,15,19H,9-14,16-18H2,1-3H3
• InChIKey: GUVMJZXKOBQSQW-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-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6457465
• LogD (pH = 7.4): 2.3616018
• Log P: 2.3855178
• 摩尔折射率: 121.174 cm^3
• 极化性: 47.763725 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 3.04
• LOG S: 0.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9