{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine

• ChemBase编号: 529447
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)CC)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C19H29N3O3S/c1-5-16-7-9-17(10-8-16)14-21(3)15-18-13-20-19(26(23,24)6-2)22(18)11-12-25-4/h7-10,13H,5-6,11-12,14-15H2,1-4H3
• InChIKey: IGLPHYFCCSWNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: (4-ethylbenzyl){[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.042157
• LogD (pH = 7.4): 2.5944304
• Log P: 2.6088932
• 摩尔折射率: 105.7705 cm^3
• 极化性: 41.364376 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: 2.69
• LOG S: -1.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7