benzyl(cyclobutylmethyl){[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 323332
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CC1CCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C21H31N3O3S/c1-27-13-7-12-24-20(14-22-21(24)28(2,25)26)17-23(16-19-10-6-11-19)15-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15-17H2,1-2H3
• InChIKey: IEESNIUJZAIMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclobutylmethyl){[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclobutylmethyl){[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclobutyl-N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1601291
• LogD (pH = 7.4): 2.340167
• Log P: 2.4270115
• 摩尔折射率: 112.8711 cm^3
• 极化性: 44.39621 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: 2.96
• LOG S: -0.83
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9