3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(5-phenoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 843376
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(noc1C)C1CN(C(=O)c2oc(cc2)Oc2ccccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-13-20-18(21-26-13)14-6-5-11-22(12-14)19(23)16-9-10-17(25-16)24-15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3
• InChIKey: BBFRUPHXSQVULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(5-phenoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(5-phenoxyfuran-2-carbonyl)piperidine
• 别名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(5-phenoxy-2-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.612535
• LogD (pH = 7.4): 2.6125352
• Log P: 2.6125352
• 摩尔折射率: 94.1382 cm^3
• 极化性: 35.367546 Å^3
• 极化表面积: 81.6 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: 2.79
• LOG S: -4.16
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 4