{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 337601
• 分子式: C22H35N3O4S
• 平均质量: 437.596
• 单一同位素质量: 437.23482762
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(C(c1c(OC)cccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(C(c1ccccc1OC)C)C
• InChI: InChI=1S/C22H35N3O4S/c1-17(19-10-8-9-11-20(19)29-7)24(5)15-18-14-23-21(25(18)12-13-28-6)30(26,27)16-22(2,3)4/h8-11,14,17H,12-13,15-16H2,1-7H3
• InChIKey: BIWHFEACWDUIAP-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}[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(2-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8923
• LogD (pH = 7.4): 3.1703074
• Log P: 3.175303
• 摩尔折射率: 120.404 cm^3
• 极化性: 47.645687 Å^3
• 极化表面积: 73.66 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: 3.22
• LOG S: -1.44
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9