2-methyl-2-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]propane-1,3-diol

• ChemBase编号: 498569
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(n(cnc1c1ccccc1)C(CO)(CO)C)c1cc2c(cc1C)OCO2
• Canonical SMILES: OCC(n1cnc(c1c1cc2OCOc2cc1C)c1ccccc1)(CO)C
• InChI: InChI=1S/C21H22N2O4/c1-14-8-17-18(27-13-26-17)9-16(14)20-19(15-6-4-3-5-7-15)22-12-23(20)21(2,10-24)11-25/h3-9,12,24-25H,10-11,13H2,1-2H3
• InChIKey: QTGICLKTAIQQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]propane-1,3-diol
• IUPAC传统名: 2-methyl-2-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenylimidazol-1-yl]propane-1,3-diol
• 别名: 2-methyl-2-[5-(6-methyl-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.322382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5612943
• LogD (pH = 7.4): 2.771852
• Log P: 2.7755487
• 摩尔折射率: 101.3885 cm^3
• 极化性: 41.79559 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5