{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 529996
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1ncccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O3S/c1-24(15-19-10-6-7-11-22-19)16-20-14-23-21(25(20)12-13-28-2)29(26,27)17-18-8-4-3-5-9-18/h6-7,10-11,14,18H,3-5,8-9,12-13,15-17H2,1-2H3
• InChIKey: IIAIMGPQCJIKFS-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2176392
• LogD (pH = 7.4): 2.2714458
• Log P: 2.272178
• 摩尔折射率: 114.4456 cm^3
• 极化性: 45.346653 Å^3
• 极化表面积: 77.32 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: 2.29
• LOG S: -1.76
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9