{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 795405
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(n(c(cn1)CN(Cc1oc(cc1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O3S/c1-4-29(26,27)22-23-15-20(16-24(3)17-21-13-12-18(2)28-21)25(22)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3
• InChIKey: DJLKBSPFNURLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1852727
• LogD (pH = 7.4): 3.4115853
• Log P: 3.4153895
• 摩尔折射率: 116.594 cm^3
• 极化性: 45.21384 Å^3
• 极化表面积: 68.34 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: 4.02
• LOG S: -3.06
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 9