{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine

• ChemBase编号: 646574
• 分子式: C21H40N4O3S
• 平均质量: 428.6323
• 单一同位素质量: 428.28211216
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CCN(CC)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CCN(CC)CC)C
• InChI: InChI=1S/C21H40N4O3S/c1-5-24(6-2)13-12-23(3)17-20-16-22-21(25(20)14-15-28-4)29(26,27)18-19-10-8-7-9-11-19/h16,19H,5-15,17-18H2,1-4H3
• InChIKey: AOEGHVSYCVDGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[2-(diethylamino)ethyl]methylamine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N',N'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27739233
• LogD (pH = 7.4): 1.4960959
• Log P: 2.4161656
• 摩尔折射率: 120.0284 cm^3
• 极化性: 47.383106 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -0.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9