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

• ChemBase编号: 445786
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCCN1CCCCC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCCN1CCCCC1)C(=O)C
• InChI: InChI=1S/C21H27N3O5/c1-15(25)16-6-7-19(20(12-16)27-2)28-14-17-13-18(23-29-17)21(26)22-8-11-24-9-4-3-5-10-24/h6-7,12-13H,3-5,8-11,14H2,1-2H3,(H,22,26)
• InChIKey: RRNUUPVEDJJKRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1651745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80080706
• LogD (pH = 7.4): 0.9463562
• Log P: 1.5537478
• 摩尔折射率: 109.0835 cm^3
• 极化性: 41.25362 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8