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

• ChemBase编号: 851894
• 分子式: C16H30N4O4S
• 平均质量: 374.4988
• 单一同位素质量: 374.19877646
• SMILES: c1(n(c(cn1)CN(CCN1CCOCC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C16H30N4O4S/c1-4-25(21,22)16-17-13-15(20(16)9-10-23-3)14-18(2)5-6-19-7-11-24-12-8-19/h13H,4-12,14H2,1-3H3
• InChIKey: DIZWQZGRSWQIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0126984
• LogD (pH = 7.4): -0.29730928
• Log P: -0.27342597
• 摩尔折射率: 98.6093 cm^3
• 极化性: 38.912003 Å^3
• 极化表面积: 76.9 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: 8
• 质子供体: 0
• Log P: 0.33
• LOG S: 2.0
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8