5-(4-acetylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 419124
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C19H19N3O5/c1-12-8-16(26-20-12)10-22(3)19(24)18-9-17(27-21-18)11-25-15-6-4-14(5-7-15)13(2)23/h4-9H,10-11H2,1-3H3
• InChIKey: ZNXHNEYDNWWNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2064699
• LogD (pH = 7.4): 1.2064742
• Log P: 1.2064743
• 摩尔折射率: 97.8795 cm^3
• 极化性: 36.115414 Å^3
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.95
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 7