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

• ChemBase编号: 758392
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H21ClN2O4/c1-26-16-9-10-20(18(22)12-16)27-14-17-13-19(24-28-17)21(25)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,25)
• InChIKey: IQERHYQIKLFPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.188837
• LogD (pH = 7.4): 4.188831
• Log P: 4.188837
• 摩尔折射率: 107.293 cm^3
• 极化性: 40.82132 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.34
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8