5-(3-acetylphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 671249
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C17H20N2O5/c1-12(21)13-5-3-6-14(9-13)23-11-15-10-16(18-24-15)17(22)19(2)7-4-8-20/h3,5-6,9-10,20H,4,7-8,11H2,1-2H3
• InChIKey: VVTCQTZJXBIKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(3-hydroxypropyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.640485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43594217
• LogD (pH = 7.4): 0.43594217
• Log P: 0.4359422
• 摩尔折射率: 88.5136 cm^3
• 极化性: 33.05836 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.22
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 8