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

• ChemBase编号: 786620
• 分子式: C23H36N4O3S
• 平均质量: 448.62194
• 单一同位素质量: 448.25081203
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1ncc(cc1)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C23H36N4O3S/c1-4-19-10-11-21(24-14-19)16-26(2)17-22-15-25-23(27(22)12-13-30-3)31(28,29)18-20-8-6-5-7-9-20/h10-11,14-15,20H,4-9,12-13,16-18H2,1-3H3
• InChIKey: XDVJNMYCEQZLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1416335
• LogD (pH = 7.4): 3.2289283
• Log P: 3.2301679
• 摩尔折射率: 124.0878 cm^3
• 极化性: 48.948112 Å^3
• 极化表面积: 77.32 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: 3.31
• LOG S: -2.68
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9