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

• ChemBase编号: 647869
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(n(c(cn1)CN(CCc1ccccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-21(11-10-16-7-4-3-5-8-16)14-17-13-20-19(26(2,23)24)22(17)15-18-9-6-12-25-18/h3-5,7-8,13,18H,6,9-12,14-15H2,1-2H3
• InChIKey: HGLYSCFBAPGHTB-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-phenylethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: N-methyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-phenylethanamine

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): 0.7634236
• LogD (pH = 7.4): 1.8320783
• Log P: 1.8961316
• 摩尔折射率: 103.4289 cm^3
• 极化性: 40.6433 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.19
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7