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

• ChemBase编号: 423810
• 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)Cl)OC)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C21H21ClN2O4/c1-14(15-6-4-3-5-7-15)12-23-21(25)18-11-17(28-24-18)13-27-19-9-8-16(22)10-20(19)26-2/h3-11,14H,12-13H2,1-2H3,(H,23,25)
• InChIKey: GKKWAUXHACXTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.173317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1092415
• LogD (pH = 7.4): 4.109235
• Log P: 4.1092415
• 摩尔折射率: 107.1636 cm^3
• 极化性: 40.79673 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 4.35
• LOG S: -6.0
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7