4-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine

• ChemBase编号: 710051
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(C(CN2CCOCC2)(C)C)[nH]cc1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-24-16-7-5-15(6-8-16)17-13-20-18(21-17)19(2,3)14-22-9-11-23-12-10-22/h5-8,13H,4,9-12,14H2,1-3H3,(H,20,21)
• InChIKey: JGJSAVHMYAHPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine
• IUPAC传统名: 4-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine
• 别名: 4-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine

理论计算性质

JChem

• Acid pKa: 13.796401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2111382
• LogD (pH = 7.4): 2.9598048
• Log P: 3.2190642
• 摩尔折射率: 95.7079 cm^3
• 极化性: 38.61064 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.27
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6