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

• ChemBase编号: 649309
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CCOc1ccccc1)C)CCCOC
• Canonical SMILES: COCCCn1c(CN(CCOc2ccccc2)C)cnc1S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C22H33N3O4S/c1-24(14-16-29-20-9-4-3-5-10-20)18-19-17-23-22(25(19)13-8-15-28-2)30(26,27)21-11-6-7-12-21/h3-5,9-10,17,21H,6-8,11-16,18H2,1-2H3
• InChIKey: OITCUUKLSHIBJS-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-phenoxyethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2639015
• LogD (pH = 7.4): 2.7681935
• Log P: 2.7805223
• 摩尔折射率: 118.5149 cm^3
• 极化性: 46.926212 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 12
• 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: -1.45
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11