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

• ChemBase编号: 469371
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(n(c(cn1)CN(Cc1oc(cc1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)Cc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O3S/c1-17-11-12-20(27-17)16-23(2)15-19-14-22-21(28(3,25)26)24(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14H,7,10,13,15-16H2,1-3H3
• InChIKey: ABCDVWTWOTTYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6757507
• LogD (pH = 7.4): 2.902577
• Log P: 2.9063923
• 摩尔折射率: 111.9284 cm^3
• 极化性: 43.373943 Å^3
• 极化表面积: 68.34 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.67
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8