ethyl 2-({[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 374838
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: c1(n(c(cn1)CN(CC(=O)OCC)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCOC(=O)CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C20H29N3O4S/c1-4-27-19(24)16-22(3)15-18-14-21-20(28(25,26)5-2)23(18)13-9-12-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15-16H2,1-3H3
• InChIKey: LSLGPVZDIKXPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4067566
• LogD (pH = 7.4): 2.41173
• Log P: 2.4117937
• 摩尔折射率: 110.0431 cm^3
• 极化性: 43.29744 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.4
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 9