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

• ChemBase编号: 424878
• 分子式: C21H38N4O4S
• 平均质量: 442.61582
• 单一同位素质量: 442.26137672
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CCN1CCOCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C21H38N4O4S/c1-23(8-9-24-10-14-29-15-11-24)17-20-16-22-21(25(20)12-13-28-2)30(26,27)18-19-6-4-3-5-7-19/h16,19H,3-15,17-18H2,1-2H3
• InChIKey: JKAFGKUXUYLJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.74494547
• LogD (pH = 7.4): 1.4601771
• Log P: 1.4840493
• 摩尔折射率: 119.6057 cm^3
• 极化性: 47.36762 Å^3
• 极化表面积: 76.9 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: 8
• 质子供体: 0
• Log P: 2.45
• LOG S: 0.57
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 10