2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 748992
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(CC(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O4/c1-13-16(14(2)25-20-13)12-19(22)21-10-8-15(9-11-21)24-18-7-5-4-6-17(18)23-3/h4-7,15H,8-12H2,1-3H3
• InChIKey: KLPYMFZDPBJQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4413729
• LogD (pH = 7.4): 1.4414198
• Log P: 1.4414204
• 摩尔折射率: 94.6118 cm^3
• 极化性: 36.019768 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5