5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 642755
• 分子式: C18H18ClN3O3S
• 平均质量: 391.87182
• 单一同位素质量: 391.07574013
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1nccs1
• InChI: InChI=1S/C18H18ClN3O3S/c1-11-6-13(7-12(2)17(11)19)24-10-14-8-15(21-25-14)18(23)22(3)9-16-20-4-5-26-16/h4-8H,9-10H2,1-3H3
• InChIKey: IIWRFNVUWRWJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5955632
• LogD (pH = 7.4): 3.5957544
• Log P: 3.5957568
• 摩尔折射率: 100.9883 cm^3
• 极化性: 37.812805 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6