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

• ChemBase编号: 682725
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CC=C)CC=C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CC=C)CC=C
• InChI: InChI=1S/C19H31N3O3S/c1-4-11-21(12-5-2)16-17-15-20-19(22(17)13-8-14-25-3)26(23,24)18-9-6-7-10-18/h4-5,15,18H,1-2,6-14,16H2,3H3
• InChIKey: ZKHXVSBDXOEIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3836148
• LogD (pH = 7.4): 2.5954762
• Log P: 2.5989726
• 摩尔折射率: 106.2881 cm^3
• 极化性: 41.689793 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -0.6
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11