5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 664381
• 分子式: C18H19ClN4O4
• 平均质量: 390.82086
• 单一同位素质量: 390.10948279
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C18H19ClN4O4/c1-11-9-21-17(22-11)5-6-20-18(24)15-8-13(27-23-15)10-26-16-4-3-12(25-2)7-14(16)19/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: UGNDEYVSDUYNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.172273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9223366
• LogD (pH = 7.4): 1.7392304
• Log P: 1.7786868
• 摩尔折射率: 99.5097 cm^3
• 极化性: 37.64752 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.51
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7