N-[2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 722204
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)CCNC(=O)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)Cn1cnc(c1)CCNC(=O)C)C
• InChI: InChI=1S/C20H24N4O3/c1-4-26-19-8-6-5-7-17(19)20-23-18(14(2)27-20)12-24-11-16(22-13-24)9-10-21-15(3)25/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,25)
• InChIKey: KOXFOKAKMQWBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazol-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.313282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8299214
• LogD (pH = 7.4): 1.4812437
• Log P: 1.5128561
• 摩尔折射率: 112.2668 cm^3
• 极化性: 39.45917 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8