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

• ChemBase编号: 396022
• 分子式: C19H30N4O3S2
• 平均质量: 426.5965
• 单一同位素质量: 426.17593284
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(C(c1nccs1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C19H30N4O3S2/c1-15(18-20-9-12-27-18)22(2)14-16-13-21-19(23(16)10-6-11-26-3)28(24,25)17-7-4-5-8-17/h9,12-13,15,17H,4-8,10-11,14H2,1-3H3
• InChIKey: XHQSRZGZLUKIFK-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)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1297462
• LogD (pH = 7.4): 2.1612525
• Log P: 2.1616695
• 摩尔折射率: 111.6046 cm^3
• 极化性: 44.06257 Å^3
• 极化表面积: 77.32 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: 1.55
• LOG S: -0.89
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9