4-(2-chlorophenoxy)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 673953
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(C(=O)N2CCC(Oc3c(Cl)cccc3)CC2)c(onc1C)C
• Canonical SMILES: Clc1ccccc1OC1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H19ClN2O3/c1-11-16(12(2)23-19-11)17(21)20-9-7-13(8-10-20)22-15-6-4-3-5-14(15)18/h3-6,13H,7-10H2,1-2H3
• InChIKey: OZWMMXCLVVVOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenoxy)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(2-chlorophenoxy)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-(2-chlorophenoxy)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2229617
• LogD (pH = 7.4): 2.222971
• Log P: 2.222971
• 摩尔折射率: 88.902 cm^3
• 极化性: 33.37066 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.31
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3