5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 607134
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H19ClN2O4/c1-26-14-7-9-20(17(22)10-14)27-12-15-11-19(24-28-15)21(25)23-18-8-6-13-4-2-3-5-16(13)18/h2-5,7,9-11,18H,6,8,12H2,1H3,(H,23,25)
• InChIKey: YHCBYGAFWINCAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9998317
• LogD (pH = 7.4): 3.9998264
• Log P: 3.9998317
• 摩尔折射率: 105.5178 cm^3
• 极化性: 40.097965 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 4.36
• LOG S: -6.1
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5