5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methoxyethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 363146
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: c1(C(=O)N(C(C)C)CCOC)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C(C)C
• InChI: InChI=1S/C19H25ClN2O4/c1-12(2)22(6-7-24-5)19(23)17-10-16(26-21-17)11-25-15-8-13(3)18(20)14(4)9-15/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: LDCZDUGEUQXCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.865732
• LogD (pH = 7.4): 3.865732
• Log P: 3.865732
• 摩尔折射率: 102.0512 cm^3
• 极化性: 38.452843 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6