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

• ChemBase编号: 374297
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(n(c(cn1)CN(Cc1oc(cc1)C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-13-6-7-15(23-13)12-18(2)11-14-10-17-16(24(4,20)21)19(14)8-5-9-22-3/h6-7,10H,5,8-9,11-12H2,1-4H3
• InChIKey: XLXRBIMTVQGDCZ-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)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23107155
• LogD (pH = 7.4): 0.4578591
• Log P: 0.46167362
• 摩尔折射率: 93.8687 cm^3
• 极化性: 36.43778 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.25
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7