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

• ChemBase编号: 390945
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)CCC1CCOCC1
• InChI: InChI=1S/C21H26N2O5/c1-15(24)17-4-3-5-18(12-17)27-14-19-13-20(22-28-19)21(25)23(2)9-6-16-7-10-26-11-8-16/h3-5,12-13,16H,6-11,14H2,1-2H3
• InChIKey: WOWJDPLQUQJPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8544862
• LogD (pH = 7.4): 1.8544862
• Log P: 1.8544862
• 摩尔折射率: 105.3274 cm^3
• 极化性: 39.73881 Å^3
• 极化表面积: 81.87 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: 0
• Log P: 1.31
• LOG S: -3.14
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8