{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine

• ChemBase编号: 399890
• 分子式: C20H30FN3O3S
• 平均质量: 411.5339032
• 单一同位素质量: 411.19919106
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1ccc(F)cc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O3S/c1-20(2,3)15-28(25,26)19-22-12-18(24(19)10-11-27-5)14-23(4)13-16-6-8-17(21)9-7-16/h6-9,12H,10-11,13-15H2,1-5H3
• InChIKey: GUMJHHYFJZTZDW-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}[(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(4-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.704516
• LogD (pH = 7.4): 3.0522501
• Log P: 3.059101
• 摩尔折射率: 109.7384 cm^3
• 极化性: 42.96491 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: 3.13
• LOG S: -1.7
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9