ethyl 2-(4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}morpholin-3-yl)acetate

• ChemBase编号: 650120
• 分子式: C22H31N3O5S
• 平均质量: 449.56364
• 单一同位素质量: 449.19844211
• SMILES: c1(n(c(cn1)CN1C(CC(=O)OCC)COCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H31N3O5S/c1-3-30-21(26)14-19-17-29-13-12-24(19)16-20-15-23-22(31(27,28)4-2)25(20)11-10-18-8-6-5-7-9-18/h5-9,15,19H,3-4,10-14,16-17H2,1-2H3
• InChIKey: KPUBCLVOLRLMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.041738
• LogD (pH = 7.4): 2.045457
• Log P: 2.0455046
• 摩尔折射率: 118.8862 cm^3
• 极化性: 46.96208 Å^3
• 极化表面积: 90.73 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: 8
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.83
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8