5-(3-acetylphenoxymethyl)-N-[3-(propan-2-yloxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 433132
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H24N2O5/c1-13(2)24-9-5-8-20-19(23)18-11-17(26-21-18)12-25-16-7-4-6-15(10-16)14(3)22/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3,(H,20,23)
• InChIKey: WGGCIYSQQWBCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[3-(propan-2-yloxy)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(3-isopropoxypropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(3-isopropoxypropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6287755
• LogD (pH = 7.4): 1.6287692
• Log P: 1.6287756
• 摩尔折射率: 97.5355 cm^3
• 极化性: 36.789955 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.67
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 9