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

• ChemBase编号: 348600
• 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(CCC1OCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(CCC1CCCCO1)C)C(=O)C
• InChI: InChI=1S/C22H28N2O6/c1-15(25)16-7-8-20(21(12-16)27-3)29-14-18-13-19(23-30-18)22(26)24(2)10-9-17-6-4-5-11-28-17/h7-8,12-13,17H,4-6,9-11,14H2,1-3H3
• InChIKey: NTELWZNLVOGDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-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): 1.8315306
• LogD (pH = 7.4): 1.8315306
• Log P: 1.8315306
• 摩尔折射率: 111.5402 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: 1.67
• LOG S: -3.49
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 8