3-(2H-1,3-benzodioxole-5-carbonyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 485969
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N2O5/c1-3-15-18(12(2)27-21-15)20(24)22-8-4-5-14(10-22)19(23)13-6-7-16-17(9-13)26-11-25-16/h6-7,9,14H,3-5,8,10-11H2,1-2H3
• InChIKey: OIFWKACAVGPUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 1,3-benzodioxol-5-yl{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.392622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2737346
• LogD (pH = 7.4): 2.2737415
• Log P: 2.2737415
• 摩尔折射率: 98.5518 cm^3
• 极化性: 37.022774 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.86
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 3