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

• ChemBase编号: 406448
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(CCC1CCOCC1)C)C(=O)C
• InChI: InChI=1S/C22H28N2O6/c1-15(25)17-4-5-20(21(12-17)27-3)29-14-18-13-19(23-30-18)22(26)24(2)9-6-16-7-10-28-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3
• InChIKey: UEADQTJCEVLLSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.696815
• LogD (pH = 7.4): 1.696815
• Log P: 1.696815
• 摩尔折射率: 111.7906 cm^3
• 极化性: 42.282314 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.07
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 8