[2-(diethylamino)ethyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 508023
• 分子式: C17H32N4O3S
• 平均质量: 372.52598
• 单一同位素质量: 372.2195119
• SMILES: c1(n(c(cn1)CN(CCN(CC)CC)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCN(CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)C)CC
• InChI: InChI=1S/C17H32N4O3S/c1-5-20(6-2)10-9-19(3)13-15-12-18-17(25(4,22)23)21(15)14-16-8-7-11-24-16/h12,16H,5-11,13-14H2,1-4H3
• InChIKey: HWHZJTCVSRPBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl]({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [2-(diethylamino)ethyl]({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: N,N-diethyl-N'-methyl-N'-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0783074
• LogD (pH = 7.4): -0.3048181
• Log P: 0.61525774
• 摩尔折射率: 101.5776 cm^3
• 极化性: 40.0295 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: 1.34
• LOG S: 1.27
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6