(but-2-yn-1-yl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})(furan-2-ylmethyl)amine

• ChemBase编号: 596746
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: c1(n(c(cn1)CN(Cc1occc1)CC#CC)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccco1)CC#CC
• InChI: InChI=1S/C18H25N3O4S/c1-4-6-9-20(15-17-8-7-11-25-17)14-16-13-19-18(26(22,23)5-2)21(16)10-12-24-3/h7-8,11,13H,5,9-10,12,14-15H2,1-3H3
• InChIKey: NWXLMSHQRATYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (but-2-yn-1-yl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC传统名: but-2-yn-1-yl({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})(furan-2-ylmethyl)amine
• 别名: 2-butyn-1-yl{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(2-furylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.792171
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.734957
• LogD (pH = 7.4): 1.775126
• Log P: 1.7756629
• 摩尔折射率: 101.6002 cm^3
• 极化性: 39.090584 Å^3
• 极化表面积: 77.57 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: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -0.34
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9