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

• ChemBase编号: 785819
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)CCNC(=O)C)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-12-17(22-18(25-12)15-5-3-4-6-16(15)19)10-23-9-14(21-11-23)7-8-20-13(2)24/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: DNSAQJUFRWUJDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.314574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2348291
• LogD (pH = 7.4): 1.8861518
• Log P: 1.9177642
• 摩尔折射率: 105.8598 cm^3
• 极化性: 36.99363 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: 1.14
• LOG S: -2.79
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6