{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 487299
• 分子式: C17H32N4O4S
• 平均质量: 388.52538
• 单一同位素质量: 388.21442652
• SMILES: c1(n(c(cn1)CN(CCCN1CCOCC1)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C17H32N4O4S/c1-19(6-4-7-20-9-12-25-13-10-20)15-16-14-18-17(26(3,22)23)21(16)8-5-11-24-2/h14H,4-13,15H2,1-3H3
• InChIKey: SCKNYEUHRCPSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 19.311268
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9105365
• LogD (pH = 7.4): -0.74144745
• Log P: -0.66250366
• 摩尔折射率: 103.6745 cm^3
• 极化性: 40.745945 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.29
• LOG S: 2.0
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9