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

• ChemBase编号: 849547
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H22ClN3O3S/c1-11(2)20-23-14(10-28-20)8-22-19(25)17-7-16(27-24-17)9-26-15-5-12(3)18(21)13(4)6-15/h5-7,10-11H,8-9H2,1-4H3,(H,22,25)
• InChIKey: HTBLUVZHCKTIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.98928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7463717
• LogD (pH = 7.4): 4.7469554
• Log P: 4.746973
• 摩尔折射率: 109.8845 cm^3
• 极化性: 41.38948 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.87
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6