{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 384145
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(n(c(cn1)CN(Cc1c2c(ncc1)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H26N4O3S/c1-24(13-16-9-10-22-20-8-4-3-7-19(16)20)14-17-12-23-21(29(2,26)27)25(17)15-18-6-5-11-28-18/h3-4,7-10,12,18H,5-6,11,13-15H2,1-2H3
• InChIKey: RZDJMPRVLOOFFH-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)(quinolin-4-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0791266
• LogD (pH = 7.4): 1.7445942
• Log P: 1.7651252
• 摩尔折射率: 112.5952 cm^3
• 极化性: 45.48042 Å^3
• 极化表面积: 77.32 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: 1.48
• LOG S: -0.7
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6