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

• ChemBase编号: 862528
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: c1(n(c(cn1)CN(CC(=C)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CC(=C)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H25N3O3S/c1-12(2)9-17(3)10-13-8-16-15(22(4,19)20)18(13)11-14-6-5-7-21-14/h8,14H,1,5-7,9-11H2,2-4H3
• InChIKey: ORPUXECXZKBXED-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)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine
• 别名: N,2-dimethyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

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): 0.2930346
• LogD (pH = 7.4): 0.8432427
• Log P: 0.85760844
• 摩尔折射率: 87.506 cm^3
• 极化性: 34.58233 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: 0.24
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6