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

• ChemBase编号: 528454
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCCN1CCCCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-15-6-7-16(2)19(12-15)25-14-17-13-18(22-26-17)20(24)21-8-11-23-9-4-3-5-10-23/h6-7,12-13H,3-5,8-11,14H2,1-2H3,(H,21,24)
• InChIKey: ZFBMGZGCUAMXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-(2-piperidin-1-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.165226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8260588
• LogD (pH = 7.4): 2.5732222
• Log P: 3.1806142
• 摩尔折射率: 102.2999 cm^3
• 极化性: 38.487415 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.59
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7