{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 334172
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1c2c(ccc1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H33N3O3S/c1-24(2,3)18-31(28,29)23-25-15-21(27(23)13-14-30-5)17-26(4)16-20-11-8-10-19-9-6-7-12-22(19)20/h6-12,15H,13-14,16-18H2,1-5H3
• InChIKey: OUWCAXUQDYZXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0414586
• LogD (pH = 7.4): 3.8725724
• Log P: 3.905876
• 摩尔折射率: 125.9722 cm^3
• 极化性: 50.792683 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -1.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9