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

• ChemBase编号: 705810
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(n(c(cn1)CN(Cc1c(OC)cccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C18H27N3O4S/c1-5-26(22,23)18-19-12-16(21(18)10-11-24-3)14-20(2)13-15-8-6-7-9-17(15)25-4/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: NZTRJUPRQWEXEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3180025
• LogD (pH = 7.4): 1.4905224
• Log P: 1.4932318
• 摩尔折射率: 102.5915 cm^3
• 极化性: 40.293938 Å^3
• 极化表面积: 73.66 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: 1.58
• LOG S: -0.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7