5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 458578
• 分子式: C21H21ClN2O5
• 平均质量: 416.85484
• 单一同位素质量: 416.11389946
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C21H21ClN2O5/c1-24(10-11-27-15-6-4-3-5-7-15)21(25)19-13-17(29-23-19)14-28-20-9-8-16(26-2)12-18(20)22/h3-9,12-13H,10-11,14H2,1-2H3
• InChIKey: CCUYJWCMDARYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-N-(2-phenoxyethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.59886
• LogD (pH = 7.4): 3.59886
• Log P: 3.59886
• 摩尔折射率: 108.7733 cm^3
• 极化性: 41.53136 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.79
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8