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

• ChemBase编号: 527422
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(n(c(cn1)CN(Cc1oc(cc1)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N3O4S/c1-13-6-7-16(24-13)11-19(2)10-14-9-18-17(25(3,21)22)20(14)12-15-5-4-8-23-15/h6-7,9,15H,4-5,8,10-12H2,1-3H3
• InChIKey: OMYRLKBOMVNTDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63808686
• LogD (pH = 7.4): 0.8634938
• Log P: 0.8672784
• 摩尔折射率: 96.2145 cm^3
• 极化性: 37.553646 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.5
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6