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

• ChemBase编号: 851605
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)CCNC(=O)C)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H22N4O2/c1-13-6-4-5-7-17(13)19-22-18(14(2)25-19)11-23-10-16(21-12-23)8-9-20-15(3)24/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: RZEYABPAIDTQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1442039
• LogD (pH = 7.4): 1.7955284
• Log P: 1.8271409
• 摩尔折射率: 106.0962 cm^3
• 极化性: 36.853302 Å^3
• 极化表面积: 72.95 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: 1.43
• LOG S: -2.89
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6