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

• ChemBase编号: 703269
• 分子式: C18H34N4O3S
• 平均质量: 386.55256
• 单一同位素质量: 386.23516197
• SMILES: c1(n(c(cn1)CN(CCN(CC)CC)CC)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CCN(CC)CC
• InChI: InChI=1S/C18H34N4O3S/c1-5-20(6-2)10-11-21(7-3)14-16-13-19-18(26(4,23)24)22(16)15-17-9-8-12-25-17/h13,17H,5-12,14-15H2,1-4H3
• InChIKey: QDQWLVXPKGFZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl](ethyl){[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [2-(diethylamino)ethyl](ethyl){[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}amine
• 别名: N,N,N'-triethyl-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): -1.7232755
• LogD (pH = 7.4): 0.05056054
• Log P: 0.9720657
• 摩尔折射率: 106.3262 cm^3
• 极化性: 41.86693 Å^3
• 极化表面积: 67.67 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: 1.87
• LOG S: 1.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6