5-(4-chloro-3,5-dimethylphenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 707996
• 分子式: C20H22ClN3O4
• 平均质量: 403.85938
• 单一同位素质量: 403.12988388
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C20H22ClN3O4/c1-11(2)17-7-15(27-23-17)9-22-20(25)18-8-16(28-24-18)10-26-14-5-12(3)19(21)13(4)6-14/h5-8,11H,9-10H2,1-4H3,(H,22,25)
• InChIKey: HSQNKCTXNXJGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(3-isopropyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.888058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2995577
• LogD (pH = 7.4): 4.2995477
• Log P: 4.29956
• 摩尔折射率: 106.6686 cm^3
• 极化性: 39.60907 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.58
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6