{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]ethylamine

• ChemBase编号: 377416
• 分子式: C21H40N4O3S
• 平均质量: 428.6323
• 单一同位素质量: 428.28211216
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CCN(CC)CC)CC)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CCN(CC)CC)CC
• InChI: InChI=1S/C21H40N4O3S/c1-5-23(6-2)14-15-24(7-3)18-19-17-22-21(25(19)13-10-16-28-4)29(26,27)20-11-8-9-12-20/h17,20H,5-16,18H2,1-4H3
• InChIKey: BZDQDTGDFWDOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]ethylamine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}[2-(diethylamino)ethyl]ethylamine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N,N',N'-triethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.46980768
• LogD (pH = 7.4): 1.3040296
• Log P: 2.225541
• 摩尔折射率: 120.2276 cm^3
• 极化性: 47.383194 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 14
• 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: 0.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9