methyl[2-(morpholin-4-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 720064
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCN1CCOCC1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CCN1CCOCC1
• InChI: InChI=1S/C22H34N4O3S/c1-19(2)30(27,28)22-23-17-21(26(22)10-9-20-7-5-4-6-8-20)18-24(3)11-12-25-13-15-29-16-14-25/h4-8,17,19H,9-16,18H2,1-3H3
• InChIKey: DCGJUDRXSADWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)ethyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6151692
• LogD (pH = 7.4): 2.3314989
• Log P: 2.355448
• 摩尔折射率: 121.2692 cm^3
• 极化性: 47.690067 Å^3
• 极化表面积: 67.67 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: 2.95
• LOG S: 0.04
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9