{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 611704
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C17H31N3O4S/c1-4-25(21,22)17-18-13-16(20(17)9-12-23-3)14-19(2)8-5-15-6-10-24-11-7-15/h13,15H,4-12,14H2,1-3H3
• InChIKey: CZFZDWOWVVTTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45435062
• LogD (pH = 7.4): 0.6451581
• Log P: 0.71483177
• 摩尔折射率: 99.4872 cm^3
• 极化性: 39.216316 Å^3
• 极化表面积: 73.66 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: 0.67
• LOG S: 0.03
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8