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

• ChemBase编号: 320703
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CCc1ccccc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C22H33N3O3S/c1-24(15-13-19-9-4-3-5-10-19)18-20-17-23-22(25(20)14-8-16-28-2)29(26,27)21-11-6-7-12-21/h3-5,9-10,17,21H,6-8,11-16,18H2,1-2H3
• InChIKey: XYDGQXJFMCHWAD-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-phenylethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0162473
• LogD (pH = 7.4): 3.0854568
• Log P: 3.1496072
• 摩尔折射率: 117.3303 cm^3
• 极化性: 46.16257 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.27
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10