{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 543676
• 分子式: C20H36N4O4S
• 平均质量: 428.58924
• 单一同位素质量: 428.24572665
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CCN1CCOCC1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C20H36N4O4S/c1-22(9-10-23-11-14-28-15-12-23)17-18-16-21-20(24(18)8-5-13-27-2)29(25,26)19-6-3-4-7-19/h16,19H,3-15,17H2,1-2H3
• InChIKey: WVIBIQPKVIWXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.19626616
• LogD (pH = 7.4): 0.91266286
• Log P: 0.9366169
• 摩尔折射率: 115.0563 cm^3
• 极化性: 45.531532 Å^3
• 极化表面积: 76.9 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: 1.57
• LOG S: 1.26
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 10