{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 314794
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(n(c(cn1)CN(C(c1c(OC)cccc1)C)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(C(c1ccccc1OC)C)C
• InChI: InChI=1S/C20H31N3O3S/c1-6-8-13-23-17(14-21-20(23)27(24,25)7-2)15-22(4)16(3)18-11-9-10-12-19(18)26-5/h9-12,14,16H,6-8,13,15H2,1-5H3
• InChIKey: PBPKKKOATLPUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• 别名: N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(2-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9959455
• LogD (pH = 7.4): 3.2756445
• Log P: 3.2806814
• 摩尔折射率: 109.8404 cm^3
• 极化性: 43.265205 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -1.61
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6