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

• ChemBase编号: 385164
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)Cn1cnc(c1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-21(13-26-12-20(24-14-26)9-10-23-16(2)27)25-22(28-15)19-8-7-17-5-3-4-6-18(17)11-19/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,27)
• InChIKey: MWDFWPLJWXAJCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6202595
• LogD (pH = 7.4): 2.2715838
• Log P: 2.3031962
• 摩尔折射率: 117.5052 cm^3
• 极化性: 42.608124 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: 2.2
• LOG S: -3.81
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6