N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 578969
• 分子式: C21H19ClN2O5
• 平均质量: 414.83896
• 单一同位素质量: 414.0982494
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19ClN2O5/c1-12-5-15(6-13(2)20(12)22)26-10-16-8-17(24-29-16)21(25)23-9-14-3-4-18-19(7-14)28-11-27-18/h3-8H,9-11H2,1-2H3,(H,23,25)
• InChIKey: GAPBBRAORYDTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.155694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.263355
• LogD (pH = 7.4): 4.263348
• Log P: 4.263355
• 摩尔折射率: 107.3231 cm^3
• 极化性: 40.63376 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.78
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6