{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(3,4-dimethoxyphenyl)ethyl]methylamine

• ChemBase编号: 424363
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: c1(n(c(cn1)CN(CCc1cc(c(cc1)OC)OC)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H33N3O4S/c1-6-8-12-24-18(15-22-21(24)29(25,26)7-2)16-23(3)13-11-17-9-10-19(27-4)20(14-17)28-5/h9-10,14-15H,6-8,11-13,16H2,1-5H3
• InChIKey: WZXMZQNKHGMGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793207
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9243196
• LogD (pH = 7.4): 2.9397018
• Log P: 2.9950962
• 摩尔折射率: 116.6398 cm^3
• 极化性: 45.718723 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: 3.45
• LOG S: -2.02
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7