1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 330604
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C22H34N4O3S/c1-4-26-8-7-23-22(26)16-24(2)14-18-5-6-20(21(13-18)28-3)29-17-19(27)15-25-9-11-30-12-10-25/h5-8,13,19,27H,4,9-12,14-17H2,1-3H3
• InChIKey: GVGMLAUZBDKXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6384226
• LogD (pH = 7.4): 1.048974
• Log P: 1.6084219
• 摩尔折射率: 123.4085 cm^3
• 极化性: 47.95072 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.68
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9