{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 427328
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(n(c(cn1)CN(C(c1ncccc1)C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C22H28N4O3S/c1-18(21-11-7-8-12-23-21)25(2)17-20-15-24-22(30(27,28)14-13-29-3)26(20)16-19-9-5-4-6-10-19/h4-12,15,18H,13-14,16-17H2,1-3H3
• InChIKey: SLHFMFFGWOYUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[1-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 18.095692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3702292
• LogD (pH = 7.4): 2.4500124
• Log P: 2.451132
• 摩尔折射率: 117.3935 cm^3
• 极化性: 46.45363 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: 2.08
• LOG S: -1.78
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9