5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 454127
• 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)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H22ClN3O3S/c1-11-7-15(8-12(2)19(11)21)26-10-16-9-17(24-27-16)20(25)22-6-5-18-23-13(3)14(4)28-18/h7-9H,5-6,10H2,1-4H3,(H,22,25)
• InChIKey: MZLMVOUAZOZABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3851547
• LogD (pH = 7.4): 4.3863034
• Log P: 4.3863244
• 摩尔折射率: 110.4388 cm^3
• 极化性: 41.31258 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: 4.57
• LOG S: -7.25
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7