{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine

• ChemBase编号: 749099
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(n(c(cn1)CN(C(c1cc2c(OCCO2)cc1)C)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C21H31N3O4S/c1-5-7-10-24-18(14-22-21(24)29(25,26)6-2)15-23(4)16(3)17-8-9-19-20(13-17)28-12-11-27-19/h8-9,13-14,16H,5-7,10-12,15H2,1-4H3
• InChIKey: HUIKLGAEFYBPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• 别名: N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4620872
• LogD (pH = 7.4): 2.9402199
• Log P: 2.9514852
• 摩尔折射率: 114.3346 cm^3
• 极化性: 45.06772 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.69
• LOG S: -1.83
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6